CID 510108

4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

Structural Information

Molecular Formula
C16H13N5S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H13N5S/c17-10-12-6-8-13(9-7-12)11-22-16-20-19-15(21(16)18)14-4-2-1-3-5-14/h1-9H,11,18H2
InChIKey
OTLZBSKAILCVAO-UHFFFAOYSA-N
Compound name
4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.08917 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09645 173.8
[M+Na]+ 330.07839 185.1
[M-H]- 306.08189 177.7
[M+NH4]+ 325.12299 184.7
[M+K]+ 346.05233 177.4
[M+H-H2O]+ 290.08643 157.2
[M+HCOO]- 352.08737 187.2
[M+CH3COO]- 366.10302 182.7
[M+Na-2H]- 328.06384 174.2
[M]+ 307.08862 169.3
[M]- 307.08972 169.3
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

No patent data available for this compound.