CID 160896

5-chloro-4-oxo-l-norvaline

Structural Information

Molecular Formula
C5H8ClNO3
SMILES
C([C@@H](C(=O)O)N)C(=O)CCl
InChI
InChI=1S/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/t4-/m0/s1
InChIKey
RAAUBRQLKXXMQK-BYPYZUCNSA-N
Compound name
(2S)-2-amino-5-chloro-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

22
Patents

165.01927 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.02655 131.2
[M+Na]+ 188.00849 138.2
[M-H]- 164.01199 129.8
[M+NH4]+ 183.05309 151.1
[M+K]+ 203.98243 136.2
[M+H-H2O]+ 148.01653 127.7
[M+HCOO]- 210.01747 148.0
[M+CH3COO]- 224.03312 176.4
[M+Na-2H]- 185.99394 133.2
[M]+ 165.01872 131.2
[M]- 165.01982 131.2
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