CID 135755692

2-naphthalenesulfonic acid, 6-amino-5-((4-chloro-2-sulfophenyl)azo)-4-hydroxy-, sodium salt

Structural Information

Molecular Formula
C16H12ClN3O7S2
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)Cl)S(=O)(=O)O)N
InChI
InChI=1S/C16H12ClN3O7S2/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16/h1-7,21H,18H2,(H,22,23,24)(H,25,26,27)
InChIKey
VHBBLWNQISSFNW-UHFFFAOYSA-N
Compound name
6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.98053 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.98781 195.3
[M+Na]+ 479.96975 203.7
[M-H]- 455.97325 201.1
[M+NH4]+ 475.01435 204.2
[M+K]+ 495.94369 197.6
[M+H-H2O]+ 439.97779 189.1
[M+HCOO]- 501.97873 203.1
[M+CH3COO]- 515.99438 229.7
[M+Na-2H]- 477.95520 202.8
[M]+ 456.97998 201.6
[M]- 456.98108 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.