CID 780817

413582-76-0

Structural Information

Molecular Formula
C14H10Cl2O2S
SMILES
C1=CC(=CC=C1CSC2=C(C=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H10Cl2O2S/c15-11-5-6-12(16)13(7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey
YMBRGRZBAQOBPC-UHFFFAOYSA-N
Compound name
4-[(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 161.4
[M+Na]+ 334.96706 171.3
[M-H]- 310.97056 167.1
[M+NH4]+ 330.01166 177.7
[M+K]+ 350.94100 164.0
[M+H-H2O]+ 294.97510 156.9
[M+HCOO]- 356.97604 169.4
[M+CH3COO]- 370.99169 198.8
[M+Na-2H]- 332.95251 162.1
[M]+ 311.97729 167.0
[M]- 311.97839 167.0
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.