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]+ 187.015656 130.1
[M+Na]+ 208.997598 141.9
[M-H]- 185.001104 135.7
[M+NH4]+ 204.042203 150.3
[M+K]+ 224.971538 140.1
[M+H-H2O]+ 169.005640 126.1
[M+HCOO]- 231.006581 149.7
[M+CH3COO]- 245.022231 180.9
[M+Na-2H]- 206.983046 136.3
[M]+ 186.00783142 135.8
[M]- 186.00892858 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