CID 21792546

119736-16-2

Structural Information

Molecular Formula
C13H10O5
SMILES
C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O
InChI
InChI=1S/C13H10O5/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
InChIKey
KJSJBKBZMGSIPT-UHFFFAOYSA-N
Compound name
4-oxo-3-phenylmethoxypyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

766
Patents

246.05283 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.060106 149.4
[M+Na]+ 269.042048 157.9
[M-H]- 245.045554 156.1
[M+NH4]+ 264.086653 164.4
[M+K]+ 285.015988 156.6
[M+H-H2O]+ 229.050090 142.1
[M+HCOO]- 291.051031 172.2
[M+CH3COO]- 305.066681 188.6
[M+Na-2H]- 267.027496 155.9
[M]+ 246.05228142 152.9
[M]- 246.05337858 152.9
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