CID 486310

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

Structural Information

Molecular Formula
C14H12N2S
SMILES
CC1=CC=CC=C1SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2S/c1-10-5-2-3-7-13(10)17-14-8-4-6-12(16)11(14)9-15/h2-8H,16H2,1H3
InChIKey
MYAVGTHDTCNUCG-UHFFFAOYSA-N
Compound name
2-amino-6-(2-methylphenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.