CID 307936

N-chloroacetyl-dl-2-aminobutyric acid

Structural Information

Molecular Formula
C6H10ClNO3
SMILES
CCC(C(=O)O)NC(=O)CCl
InChI
InChI=1S/C6H10ClNO3/c1-2-4(6(10)11)8-5(9)3-7/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
CLYGVTIFEIIGIX-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

179.03493 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04221 135.6
[M+Na]+ 202.02415 142.2
[M-H]- 178.02765 134.6
[M+NH4]+ 197.06875 155.4
[M+K]+ 217.99809 140.4
[M+H-H2O]+ 162.03219 132.0
[M+HCOO]- 224.03313 152.7
[M+CH3COO]- 238.04878 179.3
[M+Na-2H]- 200.00960 138.2
[M]+ 179.03438 137.0
[M]- 179.03548 137.0
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