CID 292050

3-(methylcarbamoyl)propanoic acid

Structural Information

Molecular Formula
C5H9NO3
SMILES
CNC(=O)CCC(=O)O
InChI
InChI=1S/C5H9NO3/c1-6-4(7)2-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKey
RGWXLLFCRBVSBL-UHFFFAOYSA-N
Compound name
4-(methylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

800
Patents

131.05824 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.06552 125.9
[M+Na]+ 154.04746 132.4
[M-H]- 130.05096 125.0
[M+NH4]+ 149.09206 146.8
[M+K]+ 170.02140 132.5
[M+H-H2O]+ 114.05550 121.2
[M+HCOO]- 176.05644 148.7
[M+CH3COO]- 190.07209 171.5
[M+Na-2H]- 152.03291 130.6
[M]+ 131.05769 125.6
[M]- 131.05879 125.6
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