CID 138011

3699-01-2

Structural Information

Molecular Formula

C₁₃H₁₂S

SMILES

CC1=CC=C(C=C1)SC2=CC=CC=C2

InChI

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

InChIKey

CPZFPNKPHBCUOB-UHFFFAOYSA-N

Compound name

1-methyl-4-phenylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1315
Patents: 200.06598 Da
Monoisotopic Mass: 4.8
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]+	201.073256	140.6
[M+Na]+	223.055198	149.2
[M-H]-	199.058704	147.8
[M+NH4]+	218.099803	160.5
[M+K]+	239.029138	144.7
[M+H-H2O]+	183.063240	134.1
[M+HCOO]-	245.064181	160.3
[M+CH3COO]-	259.079831	154.3
[M+Na-2H]-	221.040646	145.4
[M]+	200.06543142	142.0
[M]-	200.06652858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe