CID 109758

3-aminobenzoyl j

Structural Information

Molecular Formula
C17H12N2O7S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-6-12(4-5-15(11)16)18-17(21)10-2-1-3-13(7-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChIKey
KHRQOWDLOIPDEV-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

388.03653 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04381 178.2
[M+Na]+ 411.02575 190.0
[M+NH4]+ 406.07035 183.2
[M+K]+ 426.99969 187.1
[M-H]- 387.02925 181.2
[M+Na-2H]- 409.01120 184.1
[M]+ 388.03598 180.8
[M]- 388.03708 180.8
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

patents stripe