PubChemLite - 78311-72-5 (C21H20N8O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20N8O2S/c1-16-11-13-22-21(24-16)29(14-12-20-25-27-28-26-20)32(30,31)19-9-7-18(8-10-19)23-15-17-5-3-2-4-6-17/h2-11,13,15H,12,14H2,1H3,(H,25,26,27,28)

InChIKey

KVLRPMWMURBYBT-UHFFFAOYSA-N

Compound name

4-(benzylideneamino)-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]+	449.15028	203.1
[M+Na]+	471.13222	210.9
[M-H]-	447.13572	210.3
[M+NH4]+	466.17682	205.4
[M+K]+	487.10616	202.9
[M+H-H2O]+	431.14026	190.6
[M+HCOO]-	493.14120	217.4
[M+CH3COO]-	507.15685	210.4
[M+Na-2H]-	469.11767	208.1
[M]+	448.14245	205.6
[M]-	448.14355	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.15028

203.1

[M+Na]+

471.13222

210.9

[M-H]-

447.13572

210.3

[M+NH4]+

466.17682

205.4

[M+K]+

487.10616

202.9

[M+H-H2O]+

431.14026

190.6

[M+HCOO]-

493.14120

217.4

[M+CH3COO]-

507.15685

210.4

[M+Na-2H]-

469.11767

208.1

[M]+

448.14245

205.6

[M]-

448.14355

205.6

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

78311-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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