CID 14477905

4394-75-6

Structural Information

Molecular Formula
C7H7ClO2
SMILES
CC1=CC(=O)OC(=C1)CCl
InChI
InChI=1S/C7H7ClO2/c1-5-2-6(4-8)10-7(9)3-5/h2-3H,4H2,1H3
InChIKey
LUIDLGSVCGOJGK-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-4-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

158.01346 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02074 124.8
[M+Na]+ 181.00268 136.1
[M-H]- 157.00618 130.0
[M+NH4]+ 176.04728 146.0
[M+K]+ 196.97662 134.2
[M+H-H2O]+ 141.01072 120.8
[M+HCOO]- 203.01166 145.2
[M+CH3COO]- 217.02731 174.6
[M+Na-2H]- 178.98813 133.4
[M]+ 158.01291 129.6
[M]- 158.01401 129.6
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