CID 51357

Brn 1382584

Structural Information

Molecular Formula
C12H10O5
SMILES
CC1=CC2=C(O1)C=CC(=C2C(=O)O)OC(=O)C
InChI
InChI=1S/C12H10O5/c1-6-5-8-9(16-6)3-4-10(17-7(2)13)11(8)12(14)15/h3-5H,1-2H3,(H,14,15)
InChIKey
KXWIBFIOZCRTBZ-UHFFFAOYSA-N
Compound name
5-acetyloxy-2-methyl-1-benzofuran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05283 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06011 146.0
[M+Na]+ 257.04205 156.6
[M-H]- 233.04555 151.4
[M+NH4]+ 252.08665 165.3
[M+K]+ 273.01599 155.9
[M+H-H2O]+ 217.05009 141.2
[M+HCOO]- 279.05103 168.7
[M+CH3COO]- 293.06668 188.4
[M+Na-2H]- 255.02750 150.6
[M]+ 234.05228 152.5
[M]- 234.05338 152.5
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

No patent data available for this compound.