PubChemLite - 1058-92-0 (C16H11ClN2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)O

InChI

InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)

InChIKey

KBLPVLOHGYMDQP-UHFFFAOYSA-N

Compound name

3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic 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]+	474.96672	194.8
[M+Na]+	496.94866	202.7
[M-H]-	472.95216	198.7
[M+NH4]+	491.99326	202.1
[M+K]+	512.92260	197.5
[M+H-H2O]+	456.95670	189.3
[M+HCOO]-	518.95764	199.7
[M+CH3COO]-	532.97329	227.2
[M+Na-2H]-	494.93411	202.4
[M]+	473.95889	202.4
[M]-	473.95999	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.96672

194.8

[M+Na]+

496.94866

202.7

[M-H]-

472.95216

198.7

[M+NH4]+

491.99326

202.1

[M+K]+

512.92260

197.5

[M+H-H2O]+

456.95670

189.3

[M+HCOO]-

518.95764

199.7

[M+CH3COO]-

532.97329

227.2

[M+Na-2H]-

494.93411

202.4

[M]+

473.95889

202.4

[M]-

473.95999

202.4

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

1058-92-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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