CID 19977316

614756-39-7

Structural Information

Molecular Formula

C₁₄H₁₂S₂

SMILES

C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)S)S

InChI

InChI=1S/C14H12S2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+

InChIKey

FOYJDMJLWTYTCC-OWOJBTEDSA-N

Compound name

4-[(E)-2-(4-sulfanylphenyl)ethenyl]benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 119
Patents: 244.03804 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]+	245.045316	149.1
[M+Na]+	267.027258	158.7
[M-H]-	243.030764	156.1
[M+NH4]+	262.071863	167.7
[M+K]+	283.001198	151.9
[M+H-H2O]+	227.035300	142.7
[M+HCOO]-	289.036241	163.0
[M+CH3COO]-	303.051891	161.9
[M+Na-2H]-	265.012706	150.6
[M]+	244.03749142	151.3
[M]-	244.03858858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe