CID 34165

S-phenyl p-chlorothiobenzoate

Structural Information

Molecular Formula
C13H9ClOS
SMILES
C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H9ClOS/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKey
OFQMTTINDMBGFA-UHFFFAOYSA-N
Compound name
S-phenyl 4-chlorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

248.00627 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.013546 150.0
[M+Na]+ 270.995488 159.2
[M-H]- 246.998994 157.2
[M+NH4]+ 266.040093 168.7
[M+K]+ 286.969428 153.4
[M+H-H2O]+ 231.003530 144.3
[M+HCOO]- 293.004471 164.6
[M+CH3COO]- 307.020121 163.1
[M+Na-2H]- 268.980936 153.4
[M]+ 248.00572142 153.6
[M]- 248.00681858 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe