CID 3595299

Methyl 2-carbamoylacetate

Structural Information

Molecular Formula
C4H7NO3
SMILES
COC(=O)CC(=O)N
InChI
InChI=1S/C4H7NO3/c1-8-4(7)2-3(5)6/h2H2,1H3,(H2,5,6)
InChIKey
LSNSJCKGQREPDW-UHFFFAOYSA-N
Compound name
methyl 3-amino-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

383
Patents

117.042595 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04987 120.9
[M+Na]+ 140.03181 128.2
[M-H]- 116.03532 121.1
[M+NH4]+ 135.07642 142.8
[M+K]+ 156.00575 129.2
[M+H-H2O]+ 100.03986 116.2
[M+HCOO]- 162.04080 144.9
[M+CH3COO]- 176.05645 170.4
[M+Na-2H]- 138.01726 125.6
[M]+ 117.04205 121.1
[M]- 117.04314 121.1
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