CID 796

Iminoaspartic acid

Structural Information

Molecular Formula
C4H5NO4
SMILES
C(C(=N)C(=O)O)C(=O)O
InChI
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
InChIKey
NMUOATVLLQEYHI-UHFFFAOYSA-N
Compound name
2-iminobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

625
Patents

131.02185 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.02913 123.1
[M+Na]+ 154.01107 129.5
[M-H]- 130.01457 121.0
[M+NH4]+ 149.05567 142.8
[M+K]+ 169.98501 129.3
[M+H-H2O]+ 114.01911 118.6
[M+HCOO]- 176.02005 144.1
[M+CH3COO]- 190.03570 168.8
[M+Na-2H]- 151.99652 126.5
[M]+ 131.02130 120.6
[M]- 131.02240 120.6
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