CID 79378

Propyl chloroacetate

Structural Information

Molecular Formula
C5H9ClO2
SMILES
CCCOC(=O)CCl
InChI
InChI=1S/C5H9ClO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3
InChIKey
QJZNRCWAXUGABH-UHFFFAOYSA-N
Compound name
propyl 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

501
Patents

136.02911 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.036386 124.1
[M+Na]+ 159.018328 132.7
[M-H]- 135.021834 124.6
[M+NH4]+ 154.062933 147.0
[M+K]+ 174.992268 131.4
[M+H-H2O]+ 119.026370 120.9
[M+HCOO]- 181.027311 143.5
[M+CH3COO]- 195.042961 171.3
[M+Na-2H]- 157.003776 130.2
[M]+ 136.02856142 128.3
[M]- 136.02965858 128.3
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