CID 486311

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

Structural Information

Molecular Formula
C14H12N2S
SMILES
CC1=CC(=CC=C1)SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2S/c1-10-4-2-5-11(8-10)17-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey
VGPLRZAJQWYFDD-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methylphenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

240.07211 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 160.7
[M+Na]+ 263.06133 172.1
[M-H]- 239.06483 166.8
[M+NH4]+ 258.10593 177.0
[M+K]+ 279.03527 165.7
[M+H-H2O]+ 223.06937 147.6
[M+HCOO]- 285.07031 176.7
[M+CH3COO]- 299.08596 171.7
[M+Na-2H]- 261.04678 162.3
[M]+ 240.07156 156.3
[M]- 240.07266 156.3
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