PubChemLite - Dtxsid70886010 (C28H36Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C

InChI

InChI=1S/C28H36Cl2N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)31-32-27-20(2)33-34(28(27)35)25-18-24(30)26(19-23(25)29)39(36,37)38/h14-19,27H,3-13H2,1-2H3,(H,36,37,38)

InChIKey

SIWFBKUKQZOOAO-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-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]+	595.19068	245.9
[M+Na]+	617.17262	252.6
[M-H]-	593.17612	253.6
[M+NH4]+	612.21722	250.7
[M+K]+	633.14656	244.1
[M+H-H2O]+	577.18066	236.0
[M+HCOO]-	639.18160	252.1
[M+CH3COO]-	653.19725	260.5
[M+Na-2H]-	615.15807	240.7
[M]+	594.18285	258.1
[M]-	594.18395	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.19068

245.9

[M+Na]+

617.17262

252.6

[M-H]-

593.17612

253.6

[M+NH4]+

612.21722

250.7

[M+K]+

633.14656

244.1

[M+H-H2O]+

577.18066

236.0

[M+HCOO]-

639.18160

252.1

[M+CH3COO]-

653.19725

260.5

[M+Na-2H]-

615.15807

240.7

[M]+

594.18285

258.1

[M]-

594.18395

258.1

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

Dtxsid70886010

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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