CID 726693

5-(4-chlorophenyl)-2-furoic acid

Structural Information

Molecular Formula
C11H7ClO3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C(=O)O)Cl
InChI
InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey
XIPQHWUSDHTXOO-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

485
Patents

222.00838 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.015656 143.6
[M+Na]+ 244.997598 153.7
[M-H]- 221.001104 150.5
[M+NH4]+ 240.042203 162.7
[M+K]+ 260.971538 150.4
[M+H-H2O]+ 205.005640 138.7
[M+HCOO]- 267.006581 162.7
[M+CH3COO]- 281.022231 182.6
[M+Na-2H]- 242.983046 148.2
[M]+ 222.00783142 147.1
[M]- 222.00892858 147.1
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