CID 371801

4-(phenylthio)phthalonitrile

Structural Information

Molecular Formula
C14H8N2S
SMILES
C1=CC=C(C=C1)SC2=CC(=C(C=C2)C#N)C#N
InChI
InChI=1S/C14H8N2S/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H
InChIKey
DONGQQAAIOHUPL-UHFFFAOYSA-N
Compound name
4-phenylsulfanylbenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

236.04082 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04810 171.0
[M+Na]+ 259.03004 182.7
[M-H]- 235.03354 176.8
[M+NH4]+ 254.07464 183.3
[M+K]+ 275.00398 176.4
[M+H-H2O]+ 219.03808 155.6
[M+HCOO]- 281.03902 180.5
[M+CH3COO]- 295.05467 178.4
[M+Na-2H]- 257.01549 171.4
[M]+ 236.04027 164.1
[M]- 236.04137 164.1
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