CID 25207

10371-42-3

Structural Information

Molecular Formula
C14H12OS
SMILES
CC1=CC=C(C=C1)SC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12OS/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
KMGHFAGCHUDSMG-UHFFFAOYSA-N
Compound name
S-(4-methylphenyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

228.06088 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06816 148.8
[M+Na]+ 251.05010 156.9
[M-H]- 227.05360 155.9
[M+NH4]+ 246.09470 167.4
[M+K]+ 267.02404 152.5
[M+H-H2O]+ 211.05814 142.0
[M+HCOO]- 273.05908 167.6
[M+CH3COO]- 287.07473 188.3
[M+Na-2H]- 249.03555 152.0
[M]+ 228.06033 150.6
[M]- 228.06143 150.6
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