CID 22476469

2-(1-oxo-1h-isochromen-3-yl)acetic acid

Structural Information

Molecular Formula
C11H8O4
SMILES
C1=CC=C2C(=C1)C=C(OC2=O)CC(=O)O
InChI
InChI=1S/C11H8O4/c12-10(13)6-8-5-7-3-1-2-4-9(7)11(14)15-8/h1-5H,6H2,(H,12,13)
InChIKey
SLAXQKBVDWOLFK-UHFFFAOYSA-N
Compound name
2-(1-oxoisochromen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

204.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04953 137.6
[M+Na]+ 227.03147 147.2
[M-H]- 203.03497 142.3
[M+NH4]+ 222.07607 155.9
[M+K]+ 243.00541 145.7
[M+H-H2O]+ 187.03951 131.8
[M+HCOO]- 249.04045 159.3
[M+CH3COO]- 263.05610 182.1
[M+Na-2H]- 225.01692 146.0
[M]+ 204.04170 140.4
[M]- 204.04280 140.4
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