CID 4397197

2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1C(OC2=C1C=CC=C2C(=O)O)C
InChI
InChI=1S/C11H12O3/c1-6-7(2)14-10-8(6)4-3-5-9(10)11(12)13/h3-7H,1-2H3,(H,12,13)
InChIKey
NDHRSRDLHFRGSK-UHFFFAOYSA-N
Compound name
2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

192.07864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 138.9
[M+Na]+ 215.06786 148.2
[M-H]- 191.07136 143.5
[M+NH4]+ 210.11246 160.0
[M+K]+ 231.04180 146.9
[M+H-H2O]+ 175.07590 134.6
[M+HCOO]- 237.07684 159.5
[M+CH3COO]- 251.09249 182.1
[M+Na-2H]- 213.05331 143.2
[M]+ 192.07809 140.7
[M]- 192.07919 140.7
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