CID 506090

4-acetamido-3-(2-nitroethyl)benzoic acid

Structural Information

Molecular Formula
C11H12N2O5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CC[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O5/c1-7(14)12-10-3-2-9(11(15)16)6-8(10)4-5-13(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKey
MOSSPTSCEXMSPA-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2-nitroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

252.07462 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 152.1
[M+Na]+ 275.06384 157.6
[M-H]- 251.06734 154.5
[M+NH4]+ 270.10844 167.2
[M+K]+ 291.03778 152.0
[M+H-H2O]+ 235.07188 150.2
[M+HCOO]- 297.07282 175.6
[M+CH3COO]- 311.08847 188.2
[M+Na-2H]- 273.04929 156.6
[M]+ 252.07407 151.0
[M]- 252.07517 151.0
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