CID 14795335

4'-mercaptobiphenyl-4-carbonitrile

Structural Information

Molecular Formula
C13H9NS
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)S
InChI
InChI=1S/C13H9NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
InChIKey
ZZSHJNKMDIZSFY-UHFFFAOYSA-N
Compound name
4-(4-sulfanylphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

211.04558 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.052856 151.3
[M+Na]+ 234.034798 163.4
[M-H]- 210.038304 158.1
[M+NH4]+ 229.079403 169.1
[M+K]+ 250.008738 157.3
[M+H-H2O]+ 194.042840 138.6
[M+HCOO]- 256.043781 167.5
[M+CH3COO]- 270.059431 163.4
[M+Na-2H]- 232.020246 154.7
[M]+ 211.04503142 147.9
[M]- 211.04612858 147.9
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