CID 10879393

4-[(4-chlorophenyl)sulfanyl]benzonitrile

Structural Information

Molecular Formula
C13H8ClNS
SMILES
C1=CC(=CC=C1C#N)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H8ClNS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKey
CNIPIGLQDBYVPE-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

245.00659 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01387 157.1
[M+Na]+ 267.99581 170.0
[M-H]- 243.99931 163.8
[M+NH4]+ 263.04041 174.6
[M+K]+ 283.96975 162.3
[M+H-H2O]+ 228.00385 145.3
[M+HCOO]- 290.00479 169.3
[M+CH3COO]- 304.02044 168.9
[M+Na-2H]- 265.98126 160.1
[M]+ 245.00604 155.6
[M]- 245.00714 155.6
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