PubChemLite - 1808158-41-9 (C63H48N6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=CC(=CC(=C4N5C6=C(C=C(C=C6)C)C7=C5C=CC(=C7)C)N8C9=C(C=C(C=C9)C)C1=C8C=CC(=C1)C)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C63H48N6/c1-37-17-23-52-46(29-37)47-30-38(2)18-24-53(47)67(52)58-35-45(63-65-61(43-13-9-7-10-14-43)64-62(66-63)44-15-11-8-12-16-44)36-59(68-54-25-19-39(3)31-48(54)49-32-40(4)20-26-55(49)68)60(58)69-56-27-21-41(5)33-50(56)51-34-42(6)22-28-57(51)69/h7-36H,1-6H3

InChIKey

NNPSETUREXYULF-UHFFFAOYSA-N

Compound name

9-[2,3-bis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole

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]+	889.40132	294.0
[M+Na]+	911.38326	301.1
[M-H]-	887.38676	311.5
[M+NH4]+	906.42786	286.3
[M+K]+	927.35720	288.8
[M+H-H2O]+	871.39130	273.7
[M+HCOO]-	933.39224	298.9
[M+CH3COO]-	947.40789	293.4
[M+Na-2H]-	909.36871	281.8
[M]+	888.39349	297.7
[M]-	888.39459	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.40132

294.0

[M+Na]+

911.38326

301.1

[M-H]-

887.38676

311.5

[M+NH4]+

906.42786

286.3

[M+K]+

927.35720

288.8

[M+H-H2O]+

871.39130

273.7

[M+HCOO]-

933.39224

298.9

[M+CH3COO]-

947.40789

293.4

[M+Na-2H]-

909.36871

281.8

[M]+

888.39349

297.7

[M]-

888.39459

297.7

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

1808158-41-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe