CID 97117

S-phenyl benzenecarbothioate

Structural Information

Molecular Formula
C13H10OS
SMILES
C1=CC=C(C=C1)C(=O)SC2=CC=CC=C2
InChI
InChI=1S/C13H10OS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
InChIKey
VCQYDZJGTXAFRL-UHFFFAOYSA-N
Compound name
S-phenyl benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

797
Patents

214.04524 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05252 144.8
[M+Na]+ 237.03446 152.5
[M-H]- 213.03796 151.8
[M+NH4]+ 232.07906 163.7
[M+K]+ 253.00840 148.3
[M+H-H2O]+ 197.04250 138.1
[M+HCOO]- 259.04344 164.0
[M+CH3COO]- 273.05909 157.9
[M+Na-2H]- 235.01991 149.2
[M]+ 214.04469 145.9
[M]- 214.04579 145.9
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