PubChemLite - Buckminsterfullerene (C60)

Structural Information

Molecular Formula

SMILES

C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23

InChI

InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

InChIKey

XMWRBQBLMFGWIX-UHFFFAOYSA-N

Compound name

(C60-Ih)[5,6]fullerene

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]+	721.00728	319.4
[M+Na]+	742.98922	322.7
[M-H]-	718.99272	321.6
[M+NH4]+	738.03382	321.1
[M+K]+	758.96316	322.8
[M+H-H2O]+	702.99726	321.3
[M+HCOO]-	764.99820	321.0
[M+CH3COO]-	779.01385	320.8
[M+Na-2H]-	740.97467	318.1
[M]+	719.99945	323.0
[M]-	720.00055	323.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.00728

319.4

[M+Na]+

742.98922

322.7

[M-H]-

718.99272

321.6

[M+NH4]+

738.03382

321.1

[M+K]+

758.96316

322.8

[M+H-H2O]+

702.99726

321.3

[M+HCOO]-

764.99820

321.0

[M+CH3COO]-

779.01385

320.8

[M+Na-2H]-

740.97467

318.1

[M]+

719.99945

323.0

[M]-

720.00055

323.0

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

Buckminsterfullerene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe