PubChemLite - Bisoctrizole (C41H50N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O

InChI

InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

InChIKey

FQUNFJULCYSSOP-UHFFFAOYSA-N

Compound name

2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

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]+	659.40682	268.4
[M+Na]+	681.38876	283.0
[M+NH4]+	676.43336	271.0
[M+K]+	697.36270	280.3
[M-H]-	657.39226	272.3
[M+Na-2H]-	679.37421	275.3
[M]+	658.39899	272.0
[M]-	658.40009	272.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.40682

268.4

[M+Na]+

681.38876

283.0

[M+NH4]+

676.43336

271.0

[M+K]+

697.36270

280.3

[M-H]-

657.39226

272.3

[M+Na-2H]-

679.37421

275.3

[M]+

658.39899

272.0

[M]-

658.40009

272.0

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

Bisoctrizole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe