CID 486321

6-amino-2-(4-cyanophenylthio)benzenecarbonitrile

Structural Information

Molecular Formula
C14H9N3S
SMILES
C1=CC(=C(C(=C1)SC2=CC=C(C=C2)C#N)C#N)N
InChI
InChI=1S/C14H9N3S/c15-8-10-4-6-11(7-5-10)18-14-3-1-2-13(17)12(14)9-16/h1-7H,17H2
InChIKey
IYASOLYZZFTVGV-UHFFFAOYSA-N
Compound name
2-amino-6-(4-cyanophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

251.05171 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.05899 175.9
[M+Na]+ 274.04093 187.1
[M-H]- 250.04443 181.2
[M+NH4]+ 269.08553 187.4
[M+K]+ 290.01487 181.1
[M+H-H2O]+ 234.04897 160.4
[M+HCOO]- 296.04991 185.4
[M+CH3COO]- 310.06556 182.7
[M+Na-2H]- 272.02638 175.2
[M]+ 251.05116 168.0
[M]- 251.05226 168.0
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

No patent data available for this compound.