CID 4609867

4-methylbenzyl phenyl sulfide

Structural Information

Molecular Formula
C14H14S
SMILES
CC1=CC=C(C=C1)CSC2=CC=CC=C2
InChI
InChI=1S/C14H14S/c1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKey
NQBAGKCXIRIHMN-UHFFFAOYSA-N
Compound name
1-methyl-4-(phenylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

214.08162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08890 145.1
[M+Na]+ 237.07084 153.3
[M-H]- 213.07434 152.1
[M+NH4]+ 232.11544 164.5
[M+K]+ 253.04478 148.5
[M+H-H2O]+ 197.07888 138.4
[M+HCOO]- 259.07982 164.5
[M+CH3COO]- 273.09547 158.4
[M+Na-2H]- 235.05629 149.4
[M]+ 214.08107 146.8
[M]- 214.08217 146.8
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