CID 20389191

856180-58-0

Structural Information

Molecular Formula
C9H5ClO3
SMILES
C1=CC=C2C(=C1)C(=C(O2)C(=O)O)Cl
InChI
InChI=1S/C9H5ClO3/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKey
HYYPKAKRYNNGPH-UHFFFAOYSA-N
Compound name
3-chloro-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

195.99272 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.999996 134.2
[M+Na]+ 218.981938 146.3
[M-H]- 194.985444 139.3
[M+NH4]+ 214.026543 155.8
[M+K]+ 234.955878 143.1
[M+H-H2O]+ 178.989980 130.5
[M+HCOO]- 240.990921 153.7
[M+CH3COO]- 255.006571 178.1
[M+Na-2H]- 216.967386 141.5
[M]+ 195.99217142 139.7
[M]- 195.99326858 139.7
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