CID 51359

Brn 1387909

Structural Information

Molecular Formula
C13H12O5
SMILES
CC1=C(OC2=CC(=C(C=C12)OC(=O)C)C(=O)O)C
InChI
InChI=1S/C13H12O5/c1-6-7(2)17-11-5-10(13(15)16)12(4-9(6)11)18-8(3)14/h4-5H,1-3H3,(H,15,16)
InChIKey
FFHJYGXUEYWDNO-UHFFFAOYSA-N
Compound name
5-acetyloxy-2,3-dimethyl-1-benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 151.3
[M+Na]+ 271.05769 163.6
[M+NH4]+ 266.10229 157.8
[M+K]+ 287.03163 161.8
[M-H]- 247.06119 152.6
[M+Na-2H]- 269.04314 154.3
[M]+ 248.06792 153.2
[M]- 248.06902 153.2
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.