CID 57373315

Benzoic acid, 4-(acetylamino)-3-nitro-, phenyl ester

Structural Information

Molecular Formula
C15H12N2O5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)OC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O5/c1-10(18)16-13-8-7-11(9-14(13)17(20)21)15(19)22-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)
InChIKey
DFVPCDKNYVEVDC-UHFFFAOYSA-N
Compound name
phenyl 4-acetamido-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.07462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08190 164.7
[M+Na]+ 323.06384 177.3
[M+NH4]+ 318.10844 170.9
[M+K]+ 339.03778 174.8
[M-H]- 299.06734 169.1
[M+Na-2H]- 321.04929 171.9
[M]+ 300.07407 167.4
[M]- 300.07517 167.4
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.