CID 80255

6151-06-0

Structural Information

Molecular Formula
C13H10O4
SMILES
CC1=C(C(=O)C=CO1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H10O4/c1-9-12(11(14)7-8-16-9)17-13(15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
GBNUKEJIAQPSJH-UHFFFAOYSA-N
Compound name
(2-methyl-4-oxopyran-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

230.0579 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.065176 146.0
[M+Na]+ 253.047118 155.2
[M-H]- 229.050624 154.2
[M+NH4]+ 248.091723 162.6
[M+K]+ 269.021058 154.3
[M+H-H2O]+ 213.055160 138.8
[M+HCOO]- 275.056101 170.2
[M+CH3COO]- 289.071751 188.2
[M+Na-2H]- 251.032566 152.9
[M]+ 230.05735142 149.8
[M]- 230.05844858 149.8
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