CID 591374

N-(4-nitrobenzoyl)-beta-alanine

Structural Information

Molecular Formula
C10H10N2O5
SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKey
PDTLZWITKYGYDN-UHFFFAOYSA-N
Compound name
3-[(4-nitrobenzoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

75
Patents

238.05898 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.066256 147.8
[M+Na]+ 261.048198 152.8
[M-H]- 237.051704 150.0
[M+NH4]+ 256.092803 163.1
[M+K]+ 277.022138 147.4
[M+H-H2O]+ 221.056240 145.8
[M+HCOO]- 283.057181 171.7
[M+CH3COO]- 297.072831 183.9
[M+Na-2H]- 259.033646 153.4
[M]+ 238.05843142 146.0
[M]- 238.05952858 146.0
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