PubChemLite - Triclobisonium chloride (C36H74N2)

Structural Information

Molecular Formula

SMILES

CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C

InChI

InChI=1S/C36H74N2/c1-29-19-17-25-35(5,6)33(29)23-21-31(3)37(9,10)27-15-13-14-16-28-38(11,12)32(4)22-24-34-30(2)20-18-26-36(34,7)8/h29-34H,13-28H2,1-12H3/q+2

InChIKey

YECRYLBCIYSJSO-UHFFFAOYSA-N

Compound name

6-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]hexyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium

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]+	535.59248	234.0
[M+Na]+	557.57442	230.0
[M-H]-	533.57792	238.8
[M+NH4]+	552.61902	244.5
[M+K]+	573.54836	216.3
[M+H-H2O]+	517.58246	232.3
[M+HCOO]-	579.58340	241.1
[M+CH3COO]-	593.59905	256.5
[M+Na-2H]-	555.55987	232.3
[M]+	534.58465	231.1
[M]-	534.58575	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.59248

234.0

[M+Na]+

557.57442

230.0

[M-H]-

533.57792

238.8

[M+NH4]+

552.61902

244.5

[M+K]+

573.54836

216.3

[M+H-H2O]+

517.58246

232.3

[M+HCOO]-

579.58340

241.1

[M+CH3COO]-

593.59905

256.5

[M+Na-2H]-

555.55987

232.3

[M]+

534.58465

231.1

[M]-

534.58575

231.1

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

Triclobisonium chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe