CID 3040655

Brn 1388476

Structural Information

Molecular Formula
C14H11ClO3S
SMILES
CC(C1=CC=C(C=C1)C(=O)C2=CC=C(S2)Cl)C(=O)O
InChI
InChI=1S/C14H11ClO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)
InChIKey
FIHWLHKCFQHPLH-UHFFFAOYSA-N
Compound name
2-[4-(5-chlorothiophene-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.01175 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.01903 163.8
[M+Na]+ 317.00097 172.2
[M-H]- 293.00447 170.1
[M+NH4]+ 312.04557 181.6
[M+K]+ 332.97491 167.1
[M+H-H2O]+ 277.00901 158.9
[M+HCOO]- 339.00995 175.8
[M+CH3COO]- 353.02560 196.1
[M+Na-2H]- 314.98642 161.1
[M]+ 294.01120 168.3
[M]- 294.01230 168.3
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

patents stripe