CID 10920707

Methyl (r)-4-chloro-3-hydroxybutyrate

Structural Information

Molecular Formula
C5H9ClO3
SMILES
COC(=O)C[C@H](CCl)O
InChI
InChI=1S/C5H9ClO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m1/s1
InChIKey
WMRINGSAVOPXTE-SCSAIBSYSA-N
Compound name
methyl (3R)-4-chloro-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

152.02402 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03130 127.4
[M+Na]+ 175.01324 135.3
[M-H]- 151.01674 126.6
[M+NH4]+ 170.05784 148.8
[M+K]+ 190.98718 133.9
[M+H-H2O]+ 135.02128 124.3
[M+HCOO]- 197.02222 144.6
[M+CH3COO]- 211.03787 171.4
[M+Na-2H]- 172.99869 131.7
[M]+ 152.02347 130.5
[M]- 152.02457 130.5
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