2101505-88-6 (C20H34N10O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(N=N1)CN(CC2=CN(N=N2)CCCS(=O)(=O)O)CC3=CN(N=N3)C(C)(C)C

InChI

InChI=1S/C20H34N10O3S/c1-19(2,3)29-14-17(22-25-29)11-27(12-18-15-30(26-23-18)20(4,5)6)10-16-13-28(24-21-16)8-7-9-34(31,32)33/h13-15H,7-12H2,1-6H3,(H,31,32,33)

InChIKey

WMEZDVILBKIODK-UHFFFAOYSA-N

Compound name

3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propane-1-sulfonic acid

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]+	495.260876	219.4
[M+Na]+	517.242818	227.7
[M-H]-	493.246324	222.4
[M+NH4]+	512.287423	221.4
[M+K]+	533.216758	224.5
[M+H-H2O]+	477.250860	211.1
[M+HCOO]-	539.251801	226.9
[M+CH3COO]-	553.267451	237.0
[M+Na-2H]-	515.228266	217.9
[M]+	494.25305142	228.4
[M]-	494.25414858	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.260876

219.4

[M+Na]+

517.242818

227.7

[M-H]-

493.246324

222.4

[M+NH4]+

512.287423

221.4

[M+K]+

533.216758

224.5

[M+H-H2O]+

477.250860

211.1

[M+HCOO]-

539.251801

226.9

[M+CH3COO]-

553.267451

237.0

[M+Na-2H]-

515.228266

217.9

[M]+

494.25305142

228.4

[M]-

494.25414858

228.4

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

2101505-88-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe