Einecs 239-239-2 (C18H17N3O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=C(C=C2)C(=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)O)O

InChI

InChI=1S/C18H17N3O14S4/c19-17-15(38(29,30)31)8-14(37(26,27)28)10-2-3-11(18(23)16(10)17)20-21-12-7-9(1-4-13(12)22)36(24,25)6-5-35-39(32,33)34/h1-4,7-8,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

XXMMZGVMJLJCNG-UHFFFAOYSA-N

Compound name

4-amino-5-hydroxy-6-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,3-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]+	627.966626	217.8
[M+Na]+	649.948568	229.7
[M-H]-	625.952074	219.3
[M+NH4]+	644.993173	223.2
[M+K]+	665.922508	217.9
[M+H-H2O]+	609.956610	207.3
[M+HCOO]-	671.957551	225.3
[M+CH3COO]-	685.973201	252.6
[M+Na-2H]-	647.934016	237.7
[M]+	626.95880142	245.4
[M]-	626.95989858	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.966626

217.8

[M+Na]+

649.948568

229.7

[M-H]-

625.952074

219.3

[M+NH4]+

644.993173

223.2

[M+K]+

665.922508

217.9

[M+H-H2O]+

609.956610

207.3

[M+HCOO]-

671.957551

225.3

[M+CH3COO]-

685.973201

252.6

[M+Na-2H]-

647.934016

237.7

[M]+

626.95880142

245.4

[M]-

626.95989858

245.4

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

Einecs 239-239-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe