CID 440033

2-amino-3-ketobutyric acid

Structural Information

Molecular Formula
C4H7NO3
SMILES
CC(=O)[C@@H](C(=O)O)N
InChI
InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
InChIKey
SAUCHDKDCUROAO-VKHMYHEASA-N
Compound name
(2S)-2-amino-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22
References

744
Patents

117.042595 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04987 121.8
[M+Na]+ 140.03181 128.4
[M-H]- 116.03532 120.7
[M+NH4]+ 135.07642 142.8
[M+K]+ 156.00575 129.0
[M+H-H2O]+ 100.03986 117.4
[M+HCOO]- 162.04080 143.3
[M+CH3COO]- 176.05645 169.5
[M+Na-2H]- 138.01726 124.7
[M]+ 117.04205 119.5
[M]- 117.04314 119.5
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