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

26
Patents

204.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.049526 137.6
[M+Na]+ 227.031468 147.2
[M-H]- 203.034974 142.3
[M+NH4]+ 222.076073 155.9
[M+K]+ 243.005408 145.7
[M+H-H2O]+ 187.039510 131.8
[M+HCOO]- 249.040451 159.3
[M+CH3COO]- 263.056101 182.1
[M+Na-2H]- 225.016916 146.0
[M]+ 204.04170142 140.4
[M]- 204.04279858 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