CID 116682

2-(prop-2-enamido)butanedioic acid

Structural Information

Molecular Formula
C7H9NO5
SMILES
C=CC(=O)NC(CC(=O)O)C(=O)O
InChI
InChI=1S/C7H9NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
UILJLCFPJOIGLP-UHFFFAOYSA-N
Compound name
2-(prop-2-enoylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

631
Patents

187.04807 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05535 138.0
[M+Na]+ 210.03729 143.2
[M-H]- 186.04079 135.4
[M+NH4]+ 205.08189 155.4
[M+K]+ 226.01123 142.8
[M+H-H2O]+ 170.04533 132.9
[M+HCOO]- 232.04627 157.4
[M+CH3COO]- 246.06192 179.6
[M+Na-2H]- 208.02274 138.8
[M]+ 187.04752 136.7
[M]- 187.04862 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe