CID 137935545

2248273-92-7

Structural Information

Molecular Formula
C11H12O3
SMILES
C[C@@H]1[C@@H](OC2=CC=CC=C12)CC(=O)O
InChI
InChI=1S/C11H12O3/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5,7,10H,6H2,1H3,(H,12,13)/t7-,10-/m0/s1
InChIKey
VDAGANSHMVROEE-XVKPBYJWSA-N
Compound name
2-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 139.5
[M+Na]+ 215.06786 147.8
[M-H]- 191.07136 143.7
[M+NH4]+ 210.11246 160.2
[M+K]+ 231.04180 146.5
[M+H-H2O]+ 175.07590 134.8
[M+HCOO]- 237.07684 160.1
[M+CH3COO]- 251.09249 180.9
[M+Na-2H]- 213.05331 144.3
[M]+ 192.07809 140.8
[M]- 192.07919 140.8
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.