CID 11413822

4-tert-butyldiphenyl sulfide

Structural Information

Molecular Formula

C₁₆H₁₈S

SMILES

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

InChI

InChI=1S/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3

InChIKey

KGRAEJDVHXHGSQ-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-phenylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 165
Patents: 242.11292 Da
Monoisotopic Mass: 5.7
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]+	243.120196	155.0
[M+Na]+	265.102138	162.8
[M-H]-	241.105644	161.9
[M+NH4]+	260.146743	173.4
[M+K]+	281.076078	158.0
[M+H-H2O]+	225.110180	148.3
[M+HCOO]-	287.111121	172.2
[M+CH3COO]-	301.126771	192.7
[M+Na-2H]-	263.087586	158.9
[M]+	242.11237142	156.9
[M]-	242.11346858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe