CID 3164025

5-chloro-2,3-dihydro-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1C(OC2=C1C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C9H7ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)
InChIKey
DVOUUBIBLOOFKC-UHFFFAOYSA-N
Compound name
5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

62
Patents

198.00838 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.015656 137.1
[M+Na]+ 220.997598 147.0
[M-H]- 197.001104 141.4
[M+NH4]+ 216.042203 158.3
[M+K]+ 236.971538 144.2
[M+H-H2O]+ 181.005640 133.4
[M+HCOO]- 243.006581 153.7
[M+CH3COO]- 257.022231 178.7
[M+Na-2H]- 218.983046 142.5
[M]+ 198.00783142 139.6
[M]- 198.00892858 139.6
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