CID 76549

3103-38-6

Structural Information

Molecular Formula
C6H9NO4
SMILES
CC(=O)CC(=O)NCC(=O)O
InChI
InChI=1S/C6H9NO4/c1-4(8)2-5(9)7-3-6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)
InChIKey
YFMZKFTUZNTQHV-UHFFFAOYSA-N
Compound name
2-(3-oxobutanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

215
Patents

159.05316 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.06044 131.7
[M+Na]+ 182.04238 137.8
[M-H]- 158.04588 130.7
[M+NH4]+ 177.08698 151.2
[M+K]+ 198.01632 138.1
[M+H-H2O]+ 142.05042 126.8
[M+HCOO]- 204.05136 153.6
[M+CH3COO]- 218.06701 176.7
[M+Na-2H]- 180.02783 134.7
[M]+ 159.05261 131.9
[M]- 159.05371 131.9
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