CID 5129304

5-acetyl-3-chloro-6-methyl-2h-pyran-2-one

Structural Information

Molecular Formula
C8H7ClO3
SMILES
CC1=C(C=C(C(=O)O1)Cl)C(=O)C
InChI
InChI=1S/C8H7ClO3/c1-4(10)6-3-7(9)8(11)12-5(6)2/h3H,1-2H3
InChIKey
CWSYLGFOIWPRPC-UHFFFAOYSA-N
Compound name
5-acetyl-3-chloro-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

186.00838 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01566 130.1
[M+Na]+ 208.99760 141.9
[M-H]- 185.00110 135.7
[M+NH4]+ 204.04220 150.3
[M+K]+ 224.97154 140.1
[M+H-H2O]+ 169.00564 126.1
[M+HCOO]- 231.00658 149.7
[M+CH3COO]- 245.02223 180.9
[M+Na-2H]- 206.98305 136.3
[M]+ 186.00783 135.8
[M]- 186.00893 135.8
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