CID 20393050

1-chloro-3-methoxypropan-2-one

Structural Information

Molecular Formula
C4H7ClO2
SMILES
COCC(=O)CCl
InChI
InChI=1S/C4H7ClO2/c1-7-3-4(6)2-5/h2-3H2,1H3
InChIKey
JLCZWDGDDGMLHA-UHFFFAOYSA-N
Compound name
1-chloro-3-methoxypropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

122.01346 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.020736 119.1
[M+Na]+ 145.002678 128.1
[M-H]- 121.006184 119.8
[M+NH4]+ 140.047283 142.5
[M+K]+ 160.976618 127.0
[M+H-H2O]+ 105.010720 116.1
[M+HCOO]- 167.011661 138.8
[M+CH3COO]- 181.027311 169.0
[M+Na-2H]- 142.988126 125.8
[M]+ 122.01291142 123.0
[M]- 122.01400858 123.0
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