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 150.2
[M+Na]+ 271.05769 161.2
[M-H]- 247.06119 155.7
[M+NH4]+ 266.10229 169.1
[M+K]+ 287.03163 160.3
[M+H-H2O]+ 231.06573 145.4
[M+HCOO]- 293.06667 172.5
[M+CH3COO]- 307.08232 192.7
[M+Na-2H]- 269.04314 153.5
[M]+ 248.06792 157.4
[M]- 248.06902 157.4
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

No patent data available for this compound.