CID 486315

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

Structural Information

Molecular Formula
C13H9ClN2S
SMILES
C1=CC(=C(C(=C1)SC2=CC=C(C=C2)Cl)C#N)N
InChI
InChI=1S/C13H9ClN2S/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(16)11(13)8-15/h1-7H,16H2
InChIKey
GYICYNRXLTUTRB-UHFFFAOYSA-N
Compound name
2-amino-6-(4-chlorophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
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

No patent data available for this compound.