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: 49
Patents: 228.06088 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe