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]+ 193.049526 135.1
[M+Na]+ 215.031468 143.2
[M-H]- 191.034974 139.2
[M+NH4]+ 210.076073 153.7
[M+K]+ 231.005408 142.2
[M+H-H2O]+ 175.039510 129.7
[M+HCOO]- 237.040451 154.3
[M+CH3COO]- 251.056101 179.7
[M+Na-2H]- 213.016916 142.2
[M]+ 192.04170142 134.7
[M]- 192.04279858 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.