CID 373780

43012-19-7

Structural Information

Molecular Formula

C₁₄H₁₄S₂

SMILES

C1=CC(=CC=C1CS)C2=CC=C(C=C2)CS

InChI

InChI=1S/C14H14S2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,15-16H,9-10H2

InChIKey

XFHIDPOTWOFDEM-UHFFFAOYSA-N

Compound name

[4-[4-(sulfanylmethyl)phenyl]phenyl]methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 238
Patents: 246.0537 Da
Monoisotopic Mass: 4.5
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]+	247.06098	149.4
[M+Na]+	269.04292	158.6
[M-H]-	245.04642	156.3
[M+NH4]+	264.08752	168.0
[M+K]+	285.01686	152.4
[M+H-H2O]+	229.05096	142.9
[M+HCOO]-	291.05190	163.1
[M+CH3COO]-	305.06755	162.1
[M+Na-2H]-	267.02837	150.9
[M]+	246.05315	152.3
[M]-	246.05425	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe