CID 13044634

6-chloro-3-methyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C10H7ClO3
SMILES
CC1=C(OC2=C1C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
JHAVUEBXBBRYED-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

210.00838 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.015656 138.6
[M+Na]+ 232.997598 151.2
[M-H]- 209.001104 144.0
[M+NH4]+ 228.042203 160.0
[M+K]+ 248.971538 147.8
[M+H-H2O]+ 193.005640 135.1
[M+HCOO]- 255.006581 157.8
[M+CH3COO]- 269.022231 182.3
[M+Na-2H]- 230.983046 144.7
[M]+ 210.00783142 144.9
[M]- 210.00892858 144.9
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