PubChemLite - C.i. acid yellow 49 (C16H13Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)

InChIKey

QHVBDWZOQBMLLW-UHFFFAOYSA-N

Compound name

4-[(5-amino-3-methyl-1-phenylpyrazol-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]+	426.01891	196.9
[M+Na]+	448.00085	210.2
[M+NH4]+	443.04545	202.7
[M+K]+	463.97479	203.4
[M-H]-	424.00435	201.6
[M+Na-2H]-	445.98630	204.4
[M]+	425.01108	201.0
[M]-	425.01218	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.01891

196.9

[M+Na]+

448.00085

210.2

[M+NH4]+

443.04545

202.7

[M+K]+

463.97479

203.4

[M-H]-

424.00435

201.6

[M+Na-2H]-

445.98630

204.4

[M]+

425.01108

201.0

[M]-

425.01218

201.0

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

C.i. acid yellow 49

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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