CID 486326

6-amino-2-(3,5-dichlorophenylthio)benzenecarbonitrile

Structural Information

Molecular Formula
C13H8Cl2N2S
SMILES
C1=CC(=C(C(=C1)SC2=CC(=CC(=C2)Cl)Cl)C#N)N
InChI
InChI=1S/C13H8Cl2N2S/c14-8-4-9(15)6-10(5-8)18-13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
InChIKey
CNNWQVVFZQYAHO-UHFFFAOYSA-N
Compound name
2-amino-6-(3,5-dichlorophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

293.97852 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.98580 168.7
[M+Na]+ 316.96774 182.2
[M-H]- 292.97124 174.6
[M+NH4]+ 312.01234 184.5
[M+K]+ 332.94168 173.5
[M+H-H2O]+ 276.97578 157.8
[M+HCOO]- 338.97672 176.4
[M+CH3COO]- 352.99237 179.3
[M+Na-2H]- 314.95319 169.1
[M]+ 293.97797 167.3
[M]- 293.97907 167.3
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