PubChemLite - Einecs 204-218-9 (C18H16N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)N)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O

InChI

InChI=1S/C18H16N4O7S2/c1-10(23)20-16-7-11(19)5-6-15(16)22-21-12-8-14-13(18(9-12)31(27,28)29)3-2-4-17(14)30(24,25)26/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29)

InChIKey

KOXYXBGVZGWXED-UHFFFAOYSA-N

Compound name

3-[(2-acetamido-4-aminophenyl)diazenyl]naphthalene-1,5-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]+	465.05333	200.0
[M+Na]+	487.03527	205.6
[M-H]-	463.03877	205.7
[M+NH4]+	482.07987	207.3
[M+K]+	503.00921	200.9
[M+H-H2O]+	447.04331	191.4
[M+HCOO]-	509.04425	212.7
[M+CH3COO]-	523.05990	237.7
[M+Na-2H]-	485.02072	208.0
[M]+	464.04550	203.7
[M]-	464.04660	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.05333

200.0

[M+Na]+

487.03527

205.6

[M-H]-

463.03877

205.7

[M+NH4]+

482.07987

207.3

[M+K]+

503.00921

200.9

[M+H-H2O]+

447.04331

191.4

[M+HCOO]-

509.04425

212.7

[M+CH3COO]-

523.05990

237.7

[M+Na-2H]-

485.02072

208.0

[M]+

464.04550

203.7

[M]-

464.04660

203.7

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

Einecs 204-218-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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