CID 600591

3-methyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
CC1=C(OC2=CC=CC=C12)C(=O)O
InChI
InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey
YMZTUCZCQMQFMK-UHFFFAOYSA-N
Compound name
3-methyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

791
Patents

176.04735 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 132.0
[M+Na]+ 199.03657 142.8
[M-H]- 175.04007 137.1
[M+NH4]+ 194.08117 153.5
[M+K]+ 215.01051 141.4
[M+H-H2O]+ 159.04461 127.4
[M+HCOO]- 221.04555 155.8
[M+CH3COO]- 235.06120 177.3
[M+Na-2H]- 197.02202 139.3
[M]+ 176.04680 135.8
[M]- 176.04790 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe