PubChemLite - 78311-75-8 (C21H19ClN8O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC=C1)N(CCC2=NNN=N2)S(=O)(=O)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H19ClN8O2S/c1-15-10-12-23-21(25-15)30(13-11-20-26-28-29-27-20)33(31,32)19-8-6-18(7-9-19)24-14-16-2-4-17(22)5-3-16/h2-10,12,14H,11,13H2,1H3,(H,26,27,28,29)

InChIKey

NFCUDPKWBAGICS-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methylideneamino]-N-(4-methylpyrimidin-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]+	483.11131	209.6
[M+Na]+	505.09325	218.5
[M-H]-	481.09675	216.9
[M+NH4]+	500.13785	211.7
[M+K]+	521.06719	209.8
[M+H-H2O]+	465.10129	197.0
[M+HCOO]-	527.10223	219.1
[M+CH3COO]-	541.11788	216.7
[M+Na-2H]-	503.07870	213.3
[M]+	482.10348	214.5
[M]-	482.10458	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.11131

209.6

[M+Na]+

505.09325

218.5

[M-H]-

481.09675

216.9

[M+NH4]+

500.13785

211.7

[M+K]+

521.06719

209.8

[M+H-H2O]+

465.10129

197.0

[M+HCOO]-

527.10223

219.1

[M+CH3COO]-

541.11788

216.7

[M+Na-2H]-

503.07870

213.3

[M]+

482.10348

214.5

[M]-

482.10458

214.5

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

78311-75-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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