CID 13806298

1-chloro-3-ethoxypropan-2-one

Structural Information

Molecular Formula
C5H9ClO2
SMILES
CCOCC(=O)CCl
InChI
InChI=1S/C5H9ClO2/c1-2-8-4-5(7)3-6/h2-4H2,1H3
InChIKey
GRKKNKUHYNPYKG-UHFFFAOYSA-N
Compound name
1-chloro-3-ethoxypropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

136.02911 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.036386 123.9
[M+Na]+ 159.018328 132.4
[M-H]- 135.021834 124.4
[M+NH4]+ 154.062933 146.7
[M+K]+ 174.992268 131.1
[M+H-H2O]+ 119.026370 120.7
[M+HCOO]- 181.027311 143.3
[M+CH3COO]- 195.042961 172.0
[M+Na-2H]- 157.003776 130.0
[M]+ 136.02856142 128.2
[M]- 136.02965858 128.2
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