CID 4065490

5-chloro-2-[(2-thienylthio)methyl]benzoic acid

Structural Information

Molecular Formula
C12H9ClO2S2
SMILES
C1=CSC(=C1)SCC2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H9ClO2S2/c13-9-4-3-8(10(6-9)12(14)15)7-17-11-2-1-5-16-11/h1-6H,7H2,(H,14,15)
InChIKey
CMOAJAQRASZGTA-UHFFFAOYSA-N
Compound name
5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.97324 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98052 158.6
[M+Na]+ 306.96246 168.5
[M-H]- 282.96596 164.8
[M+NH4]+ 302.00706 177.4
[M+K]+ 322.93640 161.7
[M+H-H2O]+ 266.97050 154.2
[M+HCOO]- 328.97144 167.4
[M+CH3COO]- 342.98709 191.8
[M+Na-2H]- 304.94791 157.1
[M]+ 283.97269 163.6
[M]- 283.97379 163.6
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.