CID 486309

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.06705 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07433 163.6
[M+Na]+ 279.05627 174.7
[M-H]- 255.05977 169.6
[M+NH4]+ 274.10087 179.2
[M+K]+ 295.03021 168.9
[M+H-H2O]+ 239.06431 150.2
[M+HCOO]- 301.06525 179.7
[M+CH3COO]- 315.08090 207.2
[M+Na-2H]- 277.04172 165.3
[M]+ 256.06650 160.3
[M]- 256.06760 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.