CID 4961611

847783-87-3

Structural Information

Molecular Formula
C14H10Cl2O2S
SMILES
C1=CC(=CC(=C1)C(=O)O)CSC2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H10Cl2O2S/c15-11-4-5-12(16)13(7-11)19-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey
QOTYCYCJDYLOOF-UHFFFAOYSA-N
Compound name
3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.97784 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.98512 166.3
[M+Na]+ 334.96706 182.2
[M+NH4]+ 330.01166 175.6
[M+K]+ 350.94100 171.5
[M-H]- 310.97056 170.6
[M+Na-2H]- 332.95251 174.5
[M]+ 311.97729 171.1
[M]- 311.97839 171.1
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.