CID 198999

Clobenfurol hemisuccinate

Structural Information

Molecular Formula
C19H15ClO5
SMILES
C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)Cl)OC(=O)CCC(=O)O
InChI
InChI=1S/C19H15ClO5/c20-14-7-5-12(6-8-14)19(25-18(23)10-9-17(21)22)16-11-13-3-1-2-4-15(13)24-16/h1-8,11,19H,9-10H2,(H,21,22)
InChIKey
XIRZHWFBGLWVFS-UHFFFAOYSA-N
Compound name
4-[1-benzofuran-2-yl-(4-chlorophenyl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06808 180.5
[M+Na]+ 381.05002 188.7
[M-H]- 357.05352 187.9
[M+NH4]+ 376.09462 194.5
[M+K]+ 397.02396 185.0
[M+H-H2O]+ 341.05806 174.1
[M+HCOO]- 403.05900 196.5
[M+CH3COO]- 417.07465 208.6
[M+Na-2H]- 379.03547 182.3
[M]+ 358.06025 188.1
[M]- 358.06135 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.