CID 21480118

2-[(4-aminophenyl)sulfanyl]benzonitrile

Structural Information

Molecular Formula
C13H10N2S
SMILES
C1=CC=C(C(=C1)C#N)SC2=CC=C(C=C2)N
InChI
InChI=1S/C13H10N2S/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12/h1-8H,15H2
InChIKey
IUGPUIIHUVWKED-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05647 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.063746 156.8
[M+Na]+ 249.045688 167.9
[M-H]- 225.049194 162.7
[M+NH4]+ 244.090293 173.4
[M+K]+ 265.019628 161.6
[M+H-H2O]+ 209.053730 143.7
[M+HCOO]- 271.054671 173.1
[M+CH3COO]- 285.070321 167.9
[M+Na-2H]- 247.031136 159.5
[M]+ 226.05592142 151.7
[M]- 226.05701858 151.7
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

patents stripe