PubChemLite - Dtxsid0070154 (C19H18ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18ClN3O4S/c1-12-16(10-13-4-6-14(7-5-13)22(2)3)19(24)23(21-12)18-11-15(28(25,26)27)8-9-17(18)20/h4-11H,1-3H3,(H,25,26,27)

InChIKey

CJLLDOWWBVHSAO-UHFFFAOYSA-N

Compound name

4-chloro-3-[4-[[4-(dimethylamino)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]+	420.07793	197.2
[M+Na]+	442.05987	207.5
[M-H]-	418.06337	206.0
[M+NH4]+	437.10447	208.0
[M+K]+	458.03381	201.1
[M+H-H2O]+	402.06791	189.4
[M+HCOO]-	464.06885	208.2
[M+CH3COO]-	478.08450	223.8
[M+Na-2H]-	440.04532	195.2
[M]+	419.07010	203.6
[M]-	419.07120	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.07793

197.2

[M+Na]+

442.05987

207.5

[M-H]-

418.06337

206.0

[M+NH4]+

437.10447

208.0

[M+K]+

458.03381

201.1

[M+H-H2O]+

402.06791

189.4

[M+HCOO]-

464.06885

208.2

[M+CH3COO]-

478.08450

223.8

[M+Na-2H]-

440.04532

195.2

[M]+

419.07010

203.6

[M]-

419.07120

203.6

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

Dtxsid0070154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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