CID 109535

Einecs 268-678-2

Structural Information

Molecular Formula
C17H13N3O6S
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O
InChI
InChI=1S/C17H13N3O6S/c18-10-5-6-11-9(7-10)8-14(27(24,25)26)15(16(11)21)20-19-13-4-2-1-3-12(13)17(22)23/h1-8,21H,18H2,(H,22,23)(H,24,25,26)
InChIKey
RTTVSZDELFXAPX-UHFFFAOYSA-N
Compound name
2-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

387.05252 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05980 182.9
[M+Na]+ 410.04174 190.3
[M-H]- 386.04524 189.1
[M+NH4]+ 405.08634 193.5
[M+K]+ 426.01568 186.4
[M+H-H2O]+ 370.04978 174.7
[M+HCOO]- 432.05072 200.5
[M+CH3COO]- 446.06637 222.5
[M+Na-2H]- 408.02719 188.2
[M]+ 387.05197 185.5
[M]- 387.05307 185.5
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

patents stripe