CID 10972

N-acetylglycine

Structural Information

Molecular Formula
C4H7NO3
SMILES
CC(=O)NCC(=O)O
InChI
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKey
OKJIRPAQVSHGFK-UHFFFAOYSA-N
Compound name
2-acetamidoacetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

70
References

15035
Patents

117.042595 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.049871 121.3
[M+Na]+ 140.031813 128.1
[M-H]- 116.035319 120.6
[M+NH4]+ 135.076418 142.7
[M+K]+ 156.005753 128.6
[M+H-H2O]+ 100.039855 116.8
[M+HCOO]- 162.040796 144.3
[M+CH3COO]- 176.056446 168.4
[M+Na-2H]- 138.017261 126.5
[M]+ 117.04204642 120.6
[M]- 117.04314358 120.6
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