PubChemLite - 64485-10-5 (C16H12Cl3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1N=NC2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H12Cl3N5O3S/c1-8-15(16(20)24(23-8)10-4-2-9(17)3-5-10)22-21-13-6-12(19)14(7-11(13)18)28(25,26)27/h2-7H,20H2,1H3,(H,25,26,27)

InChIKey

AGMPONTUPMBXEW-UHFFFAOYSA-N

Compound name

4-[[5-amino-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]diazenyl]-2,5-dichlorobenzenesulfonic 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]+	459.97994	204.7
[M+Na]+	481.96188	216.5
[M-H]-	457.96538	213.1
[M+NH4]+	477.00648	214.8
[M+K]+	497.93582	209.5
[M+H-H2O]+	441.96992	197.4
[M+HCOO]-	503.97086	210.7
[M+CH3COO]-	517.98651	233.4
[M+Na-2H]-	479.94733	203.9
[M]+	458.97211	212.2
[M]-	458.97321	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.97994

204.7

[M+Na]+

481.96188

216.5

[M-H]-

457.96538

213.1

[M+NH4]+

477.00648

214.8

[M+K]+

497.93582

209.5

[M+H-H2O]+

441.96992

197.4

[M+HCOO]-

503.97086

210.7

[M+CH3COO]-

517.98651

233.4

[M+Na-2H]-

479.94733

203.9

[M]+

458.97211

212.2

[M]-

458.97321

212.2

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

64485-10-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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