CID 82051

2-(chloromethyl)-5-hydroxy-4h-pyran-4-one

Structural Information

Molecular Formula
C6H5ClO3
SMILES
C1=C(OC=C(C1=O)O)CCl
InChI
InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2
InChIKey
WSVIQCQIJLDTEK-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-hydroxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

294
Patents

159.99272 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.00000 123.7
[M+Na]+ 182.98194 134.9
[M-H]- 158.98544 127.7
[M+NH4]+ 178.02654 144.0
[M+K]+ 198.95588 132.8
[M+H-H2O]+ 142.98998 119.9
[M+HCOO]- 204.99092 143.2
[M+CH3COO]- 219.00657 171.0
[M+Na-2H]- 180.96739 132.3
[M]+ 159.99217 127.7
[M]- 159.99327 127.7
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