CID 160841

6470-97-9

Structural Information

Molecular Formula
C13H9N3O8S
SMILES
C1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C13H9N3O8S/c17-11-4-1-7(5-9(11)13(18)19)14-15-10-3-2-8(16(20)21)6-12(10)25(22,23)24/h1-6,17H,(H,18,19)(H,22,23,24)
InChIKey
XWYJMBCUZONUCZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[(4-nitro-2-sulfophenyl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

367.01105 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.01833 172.1
[M+Na]+ 390.00027 177.4
[M-H]- 366.00377 177.9
[M+NH4]+ 385.04487 181.6
[M+K]+ 405.97421 170.5
[M+H-H2O]+ 350.00831 168.1
[M+HCOO]- 412.00925 191.7
[M+CH3COO]- 426.02490 206.4
[M+Na-2H]- 387.98572 179.5
[M]+ 367.01050 173.2
[M]- 367.01160 173.2
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.