CID 576894

Alpha,alpha-dimethylbenzyl phenyl sulfide

Structural Information

Molecular Formula
C15H16S
SMILES
CC(C)(C1=CC=CC=C1)SC2=CC=CC=C2
InChI
InChI=1S/C15H16S/c1-15(2,13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKey
ZOABXTJWWVGXAM-UHFFFAOYSA-N
Compound name
2-phenylpropan-2-ylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

228.09727 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10455 150.8
[M+Na]+ 251.08649 158.1
[M-H]- 227.08999 157.6
[M+NH4]+ 246.13109 169.5
[M+K]+ 267.06043 153.5
[M+H-H2O]+ 211.09453 144.2
[M+HCOO]- 273.09547 168.4
[M+CH3COO]- 287.11112 189.4
[M+Na-2H]- 249.07194 155.9
[M]+ 228.09672 152.1
[M]- 228.09782 152.1
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