CID 193864

52033-70-2

Structural Information

Molecular Formula
C15H12N2O5
SMILES
C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C15H12N2O5/c18-14(8-10-4-2-1-3-5-10)16-11-6-7-13(17(21)22)12(9-11)15(19)20/h1-7,9H,8H2,(H,16,18)(H,19,20)
InChIKey
QHVQEQRGDKOHHC-UHFFFAOYSA-N
Compound name
2-nitro-5-[(2-phenylacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

157
Patents

300.07462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08190 164.3
[M+Na]+ 323.06384 168.8
[M-H]- 299.06734 169.6
[M+NH4]+ 318.10844 176.7
[M+K]+ 339.03778 161.8
[M+H-H2O]+ 283.07188 160.7
[M+HCOO]- 345.07282 187.7
[M+CH3COO]- 359.08847 196.3
[M+Na-2H]- 321.04929 169.3
[M]+ 300.07407 162.0
[M]- 300.07517 162.0
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

patents stripe