CID 141544

Phenyl 3-phenylpropyl sulphide

Structural Information

Molecular Formula
C15H16S
SMILES
C1=CC=C(C=C1)CCCSC2=CC=CC=C2
InChI
InChI=1S/C15H16S/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,7,10,13H2
InChIKey
UJRJBPIWQWWQMB-UHFFFAOYSA-N
Compound name
3-phenylpropylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

228.09727 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10455 149.9
[M+Na]+ 251.08649 156.8
[M-H]- 227.08999 156.3
[M+NH4]+ 246.13109 168.4
[M+K]+ 267.06043 151.7
[M+H-H2O]+ 211.09453 142.8
[M+HCOO]- 273.09547 169.0
[M+CH3COO]- 287.11112 162.4
[M+Na-2H]- 249.07194 154.4
[M]+ 228.09672 151.6
[M]- 228.09782 151.6
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