CID 81036837

2-(4-chloro-7-methyl-1-benzofuran-3-yl)acetic acid

Structural Information

Molecular Formula
C11H9ClO3
SMILES
CC1=C2C(=C(C=C1)Cl)C(=CO2)CC(=O)O
InChI
InChI=1S/C11H9ClO3/c1-6-2-3-8(12)10-7(4-9(13)14)5-15-11(6)10/h2-3,5H,4H2,1H3,(H,13,14)
InChIKey
ZERYFPHKYRCZNE-UHFFFAOYSA-N
Compound name
2-(4-chloro-7-methyl-1-benzofuran-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02402 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.031296 143.6
[M+Na]+ 247.013238 155.7
[M-H]- 223.016744 148.7
[M+NH4]+ 242.057843 164.4
[M+K]+ 262.987178 152.1
[M+H-H2O]+ 207.021280 139.8
[M+HCOO]- 269.022221 162.4
[M+CH3COO]- 283.037871 185.3
[M+Na-2H]- 244.998686 149.1
[M]+ 224.02347142 150.2
[M]- 224.02456858 150.2
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.