CID 486314

6-amino-2-(3-chlorophenylthio)benzenecarbonitrile

Structural Information

Molecular Formula
C13H9ClN2S
SMILES
C1=CC(=CC(=C1)Cl)SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C13H9ClN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChIKey
IQGAOZOACGWEAI-UHFFFAOYSA-N
Compound name
2-amino-6-(3-chlorophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

260.0175 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02478 163.1
[M+Na]+ 283.00672 175.6
[M-H]- 259.01022 169.3
[M+NH4]+ 278.05132 179.5
[M+K]+ 298.98066 167.8
[M+H-H2O]+ 243.01476 151.1
[M+HCOO]- 305.01570 175.3
[M+CH3COO]- 319.03135 174.1
[M+Na-2H]- 280.99217 164.7
[M]+ 260.01695 160.2
[M]- 260.01805 160.2
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