PubChemLite - 65000-29-5 (C24H19ClN4O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Cl)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O

InChI

InChI=1S/C24H19ClN4O6S/c1-35-20-9-4-15(25)12-19(20)28-29-22-21(36(32,33)34)11-14-10-17(7-8-18(14)23(22)30)27-24(31)13-2-5-16(26)6-3-13/h2-12,30H,26H2,1H3,(H,27,31)(H,32,33,34)

InChIKey

PVUZGWWGTOCRAP-UHFFFAOYSA-N

Compound name

7-[(4-aminobenzoyl)amino]-3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic 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]+	527.07868	218.7
[M+Na]+	549.06062	225.9
[M-H]-	525.06412	229.1
[M+NH4]+	544.10522	225.0
[M+K]+	565.03456	221.2
[M+H-H2O]+	509.06866	209.4
[M+HCOO]-	571.06960	233.2
[M+CH3COO]-	585.08525	252.2
[M+Na-2H]-	547.04607	223.3
[M]+	526.07085	225.6
[M]-	526.07195	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.07868

218.7

[M+Na]+

549.06062

225.9

[M-H]-

525.06412

229.1

[M+NH4]+

544.10522

225.0

[M+K]+

565.03456

221.2

[M+H-H2O]+

509.06866

209.4

[M+HCOO]-

571.06960

233.2

[M+CH3COO]-

585.08525

252.2

[M+Na-2H]-

547.04607

223.3

[M]+

526.07085

225.6

[M]-

526.07195

225.6

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

65000-29-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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