CID 3622909

4-chloro-2-(2-thienylethyl)benzoic acid

Structural Information

Molecular Formula
C13H11ClO2S
SMILES
C1=CSC(=C1)CCC2=C(C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C13H11ClO2S/c14-10-4-6-12(13(15)16)9(8-10)3-5-11-2-1-7-17-11/h1-2,4,6-8H,3,5H2,(H,15,16)
InChIKey
WMASLVZLGDWVPH-UHFFFAOYSA-N
Compound name
4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

266.0168 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.02408 157.3
[M+Na]+ 289.00602 166.8
[M-H]- 265.00952 163.6
[M+NH4]+ 284.05062 176.7
[M+K]+ 304.97996 160.9
[M+H-H2O]+ 249.01406 152.4
[M+HCOO]- 311.01500 171.3
[M+CH3COO]- 325.03065 190.2
[M+Na-2H]- 286.99147 157.0
[M]+ 266.01625 161.8
[M]- 266.01735 161.8
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