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

1
Patents

226.05647 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06375 156.8
[M+Na]+ 249.04569 167.9
[M-H]- 225.04919 162.7
[M+NH4]+ 244.09029 173.4
[M+K]+ 265.01963 161.6
[M+H-H2O]+ 209.05373 143.7
[M+HCOO]- 271.05467 173.1
[M+CH3COO]- 285.07032 167.9
[M+Na-2H]- 247.03114 159.5
[M]+ 226.05592 151.7
[M]- 226.05702 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