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]+ 237.07575 149.0
[M+Na]+ 259.05769 156.6
[M-H]- 235.06119 153.0
[M+NH4]+ 254.10229 167.5
[M+K]+ 275.03163 156.1
[M+H-H2O]+ 219.06573 143.9
[M+HCOO]- 281.06667 168.7
[M+CH3COO]- 295.08232 187.7
[M+Na-2H]- 257.04314 152.3
[M]+ 236.06792 152.1
[M]- 236.06902 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.