Lampblack (C72H26O7S)

Structural Information

Molecular Formula

SMILES

C1CSC2C3C1CC4=CC5=C6C7=C(C=C8C9=C7C1=C7C%10C%11C%12=C1C6=C4C3C%12=C1C2=CC2=C3C1=C%11C1=C4C%10=C6C%10=C7C9=C(C=C%10C(=O)C7=CC(=C9C=C%10C=C%11C=CC%12=C%13C%11=C(C%10=C4C9=C76)C1=C3C%13=C(O2)C=C%12)C(=O)O)C(=O)C8=O)OC5

InChI

InChI=1S/C72H26O7S/c73-68-24-11-23(72(76)77)22-10-20-7-17-2-1-16-3-4-29-44-32(16)33(17)47-35(20)50-38(22)39(24)51-42-25(68)12-26-40-41-27(70(75)69(26)74)13-30-45-36-21(15-78-30)9-19-8-18-5-6-80-71-28-14-31(79-29)46-54-43(28)55-49(37(18)71)34(19)48(36)58-62(53(41)45)61(52(40)42)66-60(51)59(50)65(57(47)56(44)46)63(54)67(66)64(55)58/h1-4,7,9-14,18,37,49,66-67,71H,5-6,8,15H2,(H,76,77)

InChIKey

ZBGANAZYHMVKTA-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1035.147176	303.4
[M+Na]+	1057.129118	309.3
[M-H]-	1033.132624	305.7
[M+NH4]+	1052.173723	306.8
[M+K]+	1073.103058	307.4
[M+H-H2O]+	1017.137160	307.9
[M+HCOO]-	1079.138101	307.0
[M+CH3COO]-	1093.153751	307.5
[M+Na-2H]-	1055.114566	307.5
[M]+	1034.13935142	316.6
[M]-	1034.14044858	316.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1035.147176

303.4

[M+Na]+

1057.129118

309.3

[M-H]-

1033.132624

305.7

[M+NH4]+

1052.173723

306.8

[M+K]+

1073.103058

307.4

[M+H-H2O]+

1017.137160

307.9

[M+HCOO]-

1079.138101

307.0

[M+CH3COO]-

1093.153751

307.5

[M+Na-2H]-

1055.114566

307.5

[M]+

1034.13935142

316.6

[M]-

1034.14044858

316.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lampblack

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe