PubChemLite - Einecs 268-670-9 (C18H17N3O8S2)

Structural Information

Molecular Formula

SMILES

CNC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)O

InChI

InChI=1S/C18H17N3O8S2/c1-19-11-4-3-10-7-16(31(26,27)28)17(18(22)13(10)8-11)21-20-14-6-5-12(29-2)9-15(14)30(23,24)25/h3-9,19,22H,1-2H3,(H,23,24,25)(H,26,27,28)

InChIKey

XHHWJFFOFMYBHG-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]-6-(methylamino)naphthalene-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]+	468.05300	200.3
[M+Na]+	490.03494	206.6
[M-H]-	466.03844	205.5
[M+NH4]+	485.07954	207.6
[M+K]+	506.00888	202.2
[M+H-H2O]+	450.04298	191.8
[M+HCOO]-	512.04392	212.2
[M+CH3COO]-	526.05957	234.8
[M+Na-2H]-	488.02039	208.6
[M]+	467.04517	206.9
[M]-	467.04627	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.05300

200.3

[M+Na]+

490.03494

206.6

[M-H]-

466.03844

205.5

[M+NH4]+

485.07954

207.6

[M+K]+

506.00888

202.2

[M+H-H2O]+

450.04298

191.8

[M+HCOO]-

512.04392

212.2

[M+CH3COO]-

526.05957

234.8

[M+Na-2H]-

488.02039

208.6

[M]+

467.04517

206.9

[M]-

467.04627

206.9

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

Einecs 268-670-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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