CID 886566

4-chloro-3-(5-formylfuran-2-yl)benzoic acid

Structural Information

Molecular Formula
C12H7ClO4
SMILES
C1=CC(=C(C=C1C(=O)O)C2=CC=C(O2)C=O)Cl
InChI
InChI=1S/C12H7ClO4/c13-10-3-1-7(12(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H,(H,15,16)
InChIKey
SPSDWOSTYMAMSW-UHFFFAOYSA-N
Compound name
4-chloro-3-(5-formylfuran-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

250.00328 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01056 149.6
[M+Na]+ 272.99250 160.3
[M-H]- 248.99600 156.8
[M+NH4]+ 268.03710 167.7
[M+K]+ 288.96644 156.8
[M+H-H2O]+ 233.00054 144.7
[M+HCOO]- 295.00148 168.7
[M+CH3COO]- 309.01713 188.1
[M+Na-2H]- 270.97795 153.0
[M]+ 250.00273 154.6
[M]- 250.00383 154.6
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