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

3
Patents

238.05898 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.066256 147.7
[M+Na]+ 261.048198 152.4
[M-H]- 237.051704 149.4
[M+NH4]+ 256.092803 162.6
[M+K]+ 277.022138 147.2
[M+H-H2O]+ 221.056240 145.8
[M+HCOO]- 283.057181 170.0
[M+CH3COO]- 297.072831 184.8
[M+Na-2H]- 259.033646 151.1
[M]+ 238.05843142 144.4
[M]- 238.05952858 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