CID 139652

13963-35-4

Structural Information

Molecular Formula

C₁₃H₁₂S

SMILES

CC1=CC=CC=C1SC2=CC=CC=C2

InChI

InChI=1S/C13H12S/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10H,1H3

InChIKey

KXCVWFIROSGRRF-UHFFFAOYSA-N

Compound name

1-methyl-2-phenylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 235
Patents: 200.06598 Da
Monoisotopic Mass: 4.4
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]+	201.07326	141.4
[M+Na]+	223.05520	157.6
[M+NH4]+	218.09980	152.7
[M+K]+	239.02914	146.2
[M-H]-	199.05870	148.0
[M+Na-2H]-	221.04065	152.6
[M]+	200.06543	146.4
[M]-	200.06653	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe