CID 486325

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

Structural Information

Molecular Formula
C15H14N2S
SMILES
CC1=CC(=CC(=C1)SC2=CC=CC(=C2C#N)N)C
InChI
InChI=1S/C15H14N2S/c1-10-6-11(2)8-12(7-10)18-15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKey
XJAXKMGTBCHILP-UHFFFAOYSA-N
Compound name
2-amino-6-(3,5-dimethylphenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

254.08777 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09505 164.5
[M+Na]+ 277.07699 176.1
[M-H]- 253.08049 170.8
[M+NH4]+ 272.12159 180.6
[M+K]+ 293.05093 169.7
[M+H-H2O]+ 237.08503 151.4
[M+HCOO]- 299.08597 180.1
[M+CH3COO]- 313.10162 209.1
[M+Na-2H]- 275.06244 165.0
[M]+ 254.08722 160.7
[M]- 254.08832 160.7
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