PubChemLite - Benzenesulfonic acid, 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]- (C23H21N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(CCC#N)CCC#N)C3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)

InChIKey

JWBWZXYYSAFVDI-UHFFFAOYSA-N

Compound name

4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic 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]+	464.13872	219.1
[M+Na]+	486.12066	227.6
[M-H]-	462.12416	222.8
[M+NH4]+	481.16526	223.2
[M+K]+	502.09460	221.6
[M+H-H2O]+	446.12870	200.5
[M+HCOO]-	508.12964	224.1
[M+CH3COO]-	522.14529	247.2
[M+Na-2H]-	484.10611	214.1
[M]+	463.13089	212.8
[M]-	463.13199	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13872

219.1

[M+Na]+

486.12066

227.6

[M-H]-

462.12416

222.8

[M+NH4]+

481.16526

223.2

[M+K]+

502.09460

221.6

[M+H-H2O]+

446.12870

200.5

[M+HCOO]-

508.12964

224.1

[M+CH3COO]-

522.14529

247.2

[M+Na-2H]-

484.10611

214.1

[M]+

463.13089

212.8

[M]-

463.13199

212.8

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

Benzenesulfonic acid, 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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