CID 6437900

3-chloroallyl lactate

Structural Information

Molecular Formula
C6H9ClO3
SMILES
CC(C(=O)OC/C=C/Cl)O
InChI
InChI=1S/C6H9ClO3/c1-5(8)6(9)10-4-2-3-7/h2-3,5,8H,4H2,1H3/b3-2+
InChIKey
RHFDADZFLRVTLN-NSCUHMNNSA-N
Compound name
[(E)-3-chloroprop-2-enyl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

164.02402 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.031296 130.9
[M+Na]+ 187.013238 138.8
[M-H]- 163.016744 130.0
[M+NH4]+ 182.057843 151.8
[M+K]+ 202.987178 136.5
[M+H-H2O]+ 147.021280 127.8
[M+HCOO]- 209.022221 148.0
[M+CH3COO]- 223.037871 172.8
[M+Na-2H]- 184.998686 134.7
[M]+ 164.02347142 133.6
[M]- 164.02456858 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe