CID 85829359

1-oxo-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid

Structural Information

Molecular Formula
C10H8O4
SMILES
C1COC(=O)C2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C10H8O4/c11-9(12)7-2-1-6-3-4-14-10(13)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKey
MOPVVNQYYAUTKQ-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.04225 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04953 135.1
[M+Na]+ 215.03147 143.2
[M-H]- 191.03497 139.2
[M+NH4]+ 210.07607 153.7
[M+K]+ 231.00541 142.2
[M+H-H2O]+ 175.03951 129.7
[M+HCOO]- 237.04045 154.3
[M+CH3COO]- 251.05610 179.7
[M+Na-2H]- 213.01692 142.2
[M]+ 192.04170 134.7
[M]- 192.04280 134.7
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

No patent data available for this compound.