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

37
Patents

122.01346 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.02074 119.1
[M+Na]+ 145.00268 128.1
[M-H]- 121.00618 119.8
[M+NH4]+ 140.04728 142.5
[M+K]+ 160.97662 127.0
[M+H-H2O]+ 105.01072 116.1
[M+HCOO]- 167.01166 138.8
[M+CH3COO]- 181.02731 169.0
[M+Na-2H]- 142.98813 125.8
[M]+ 122.01291 123.0
[M]- 122.01401 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