CID 364699

Nsc631351

Structural Information

Molecular Formula
C17H12N2O7S
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C(C=CC(=C3)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C17H12N2O7S/c20-14-6-5-9(17(22)23)7-12(14)18-19-13-8-15(27(24,25)26)10-3-1-2-4-11(10)16(13)21/h1-8,20-21H,(H,22,23)(H,24,25,26)
InChIKey
UIYDCNHGVDGNBZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.03653 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04381 181.9
[M+Na]+ 411.02575 189.4
[M-H]- 387.02925 187.4
[M+NH4]+ 406.07035 192.3
[M+K]+ 426.99969 185.7
[M+H-H2O]+ 371.03379 174.1
[M+HCOO]- 433.03473 197.9
[M+CH3COO]- 447.05038 217.8
[M+Na-2H]- 409.01120 187.4
[M]+ 388.03598 185.8
[M]- 388.03708 185.8
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.