CID 265277

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

Structural Information

Molecular Formula
C10H8O4
SMILES
C1C(OC(=O)C2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C10H8O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)
InChIKey
AMDCSPFANXXWQC-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

10
Patents

192.04225 Da
Monoisotopic Mass

1.4
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

patents stripe