CID 127868

2-amino-4-(3-nitrophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H10N2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(=O)O)N
InChI
InChI=1S/C10H10N2O5/c11-8(10(14)15)5-9(13)6-2-1-3-7(4-6)12(16)17/h1-4,8H,5,11H2,(H,14,15)
InChIKey
KBJZPNMDKSNLIZ-UHFFFAOYSA-N
Compound name
2-amino-4-(3-nitrophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

4
Patents

238.05898 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06626 147.7
[M+Na]+ 261.04820 152.4
[M-H]- 237.05170 149.4
[M+NH4]+ 256.09280 162.6
[M+K]+ 277.02214 147.2
[M+H-H2O]+ 221.05624 145.8
[M+HCOO]- 283.05718 170.0
[M+CH3COO]- 297.07283 184.8
[M+Na-2H]- 259.03365 151.1
[M]+ 238.05843 144.4
[M]- 238.05953 144.4
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