CID 165751923

2758001-38-4

Structural Information

Molecular Formula
C12H12O5
SMILES
COC(=O)C1=CC(=CC2=C1OCC2)CC(=O)O
InChI
InChI=1S/C12H12O5/c1-16-12(15)9-5-7(6-10(13)14)4-8-2-3-17-11(8)9/h4-5H,2-3,6H2,1H3,(H,13,14)
InChIKey
DOKCJWOLHNFVFA-UHFFFAOYSA-N
Compound name
2-(7-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06847 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.075746 149.0
[M+Na]+ 259.057688 156.6
[M-H]- 235.061194 153.0
[M+NH4]+ 254.102293 167.5
[M+K]+ 275.031628 156.1
[M+H-H2O]+ 219.065730 143.9
[M+HCOO]- 281.066671 168.7
[M+CH3COO]- 295.082321 187.7
[M+Na-2H]- 257.043136 152.3
[M]+ 236.06792142 152.1
[M]- 236.06901858 152.1
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.