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
2
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 164.9
[M+Na]+ 323.06384 169.9
[M-H]- 299.06734 171.7
[M+NH4]+ 318.10844 178.1
[M+K]+ 339.03778 163.9
[M+H-H2O]+ 283.07188 161.1
[M+HCOO]- 345.07282 189.9
[M+CH3COO]- 359.08847 198.1
[M+Na-2H]- 321.04929 170.3
[M]+ 300.07407 164.4
[M]- 300.07517 164.4
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.