CID 393671

35875-16-2

Structural Information

Molecular Formula
C14H10N2O6
SMILES
C1=CC(=CC(=C1)NC2=C(C=CC=C2[N+](=O)[O-])C(=O)O)C(=O)O
InChI
InChI=1S/C14H10N2O6/c17-13(18)8-3-1-4-9(7-8)15-12-10(14(19)20)5-2-6-11(12)16(21)22/h1-7,15H,(H,17,18)(H,19,20)
InChIKey
OADNRDRCKJFASV-UHFFFAOYSA-N
Compound name
2-(3-carboxyanilino)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0539 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06118 161.4
[M+Na]+ 325.04312 166.5
[M-H]- 301.04662 165.9
[M+NH4]+ 320.08772 173.1
[M+K]+ 341.01706 159.7
[M+H-H2O]+ 285.05116 158.2
[M+HCOO]- 347.05210 183.8
[M+CH3COO]- 361.06775 195.0
[M+Na-2H]- 323.02857 166.2
[M]+ 302.05335 158.9
[M]- 302.05445 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.