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

201
Patents

242.11292 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12020 155.0
[M+Na]+ 265.10214 162.8
[M-H]- 241.10564 161.9
[M+NH4]+ 260.14674 173.4
[M+K]+ 281.07608 158.0
[M+H-H2O]+ 225.11018 148.3
[M+HCOO]- 287.11112 172.2
[M+CH3COO]- 301.12677 192.7
[M+Na-2H]- 263.08759 158.9
[M]+ 242.11237 156.9
[M]- 242.11347 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe