PubChemLite - 78311-78-1 (C22H22N8O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)N(CCC2=NNN=N2)S(=O)(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4)C

InChI

InChI=1S/C22H22N8O2S/c1-16-14-17(2)25-22(24-16)30(13-12-21-26-28-29-27-21)33(31,32)20-10-8-19(9-11-20)23-15-18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,26,27,28,29)

InChIKey

MSJUGSRVQBAKAL-UHFFFAOYSA-N

Compound name

4-(benzylideneamino)-N-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide

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]+	463.16591	208.8
[M+Na]+	485.14785	216.9
[M-H]-	461.15135	216.1
[M+NH4]+	480.19245	210.8
[M+K]+	501.12179	208.7
[M+H-H2O]+	445.15589	196.3
[M+HCOO]-	507.15683	222.7
[M+CH3COO]-	521.17248	215.9
[M+Na-2H]-	483.13330	212.4
[M]+	462.15808	212.0
[M]-	462.15918	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16591

208.8

[M+Na]+

485.14785

216.9

[M-H]-

461.15135

216.1

[M+NH4]+

480.19245

210.8

[M+K]+

501.12179

208.7

[M+H-H2O]+

445.15589

196.3

[M+HCOO]-

507.15683

222.7

[M+CH3COO]-

521.17248

215.9

[M+Na-2H]-

483.13330

212.4

[M]+

462.15808

212.0

[M]-

462.15918

212.0

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

78311-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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