CID 486308

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

Structural Information

Molecular Formula
C14H12N2OS
SMILES
COC1=CC(=CC=C1)SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2OS/c1-17-10-4-2-5-11(8-10)18-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey
SHCOEGYZJNZDIW-UHFFFAOYSA-N
Compound name
2-amino-6-(3-methoxyphenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

256.06705 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.074326 163.6
[M+Na]+ 279.056268 174.7
[M-H]- 255.059774 169.6
[M+NH4]+ 274.100873 179.2
[M+K]+ 295.030208 168.9
[M+H-H2O]+ 239.064310 150.2
[M+HCOO]- 301.065251 179.7
[M+CH3COO]- 315.080901 207.2
[M+Na-2H]- 277.041716 165.3
[M]+ 256.06650142 160.3
[M]- 256.06759858 160.3
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