CID 5199420

2,2'-bis(benzylthio)biphenyl

Structural Information

Molecular Formula
C26H22S2
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=C2C3=CC=CC=C3SCC4=CC=CC=C4
InChI
InChI=1S/C26H22S2/c1-3-11-21(12-4-1)19-27-25-17-9-7-15-23(25)24-16-8-10-18-26(24)28-20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKey
CSDWHELRRQDVNC-UHFFFAOYSA-N
Compound name
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1163 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12358 192.2
[M+Na]+ 421.10552 199.5
[M-H]- 397.10902 203.5
[M+NH4]+ 416.15012 203.5
[M+K]+ 437.07946 189.6
[M+H-H2O]+ 381.11356 182.5
[M+HCOO]- 443.11450 205.2
[M+CH3COO]- 457.13015 201.4
[M+Na-2H]- 419.09097 193.2
[M]+ 398.11575 193.6
[M]- 398.11685 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.