CID 25954

Tibenzate

Structural Information

Molecular Formula

C₁₄H₁₂OS

SMILES

C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H12OS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

IXTYVGVNWHFZBK-UHFFFAOYSA-N

Compound name

S-benzyl benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 228.06088 Da
Monoisotopic Mass: 3.8
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	149.4
[M+Na]+	251.05010	156.6
[M-H]-	227.05360	156.1
[M+NH4]+	246.09470	167.7
[M+K]+	267.02404	152.1
[M+H-H2O]+	211.05814	142.4
[M+HCOO]-	273.05908	168.2
[M+CH3COO]-	287.07473	187.3
[M+Na-2H]-	249.03555	153.2
[M]+	228.06033	150.7
[M]-	228.06143	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe