CID 510106

350589-27-4

Structural Information

Molecular Formula
C12H13N5S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N)SCCCC#N
InChI
InChI=1S/C12H13N5S/c13-8-4-5-9-18-12-16-15-11(17(12)14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9,14H2
InChIKey
KGYDKQWYCZLSJE-UHFFFAOYSA-N
Compound name
4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.08917 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09645 157.9
[M+Na]+ 282.07839 168.3
[M-H]- 258.08189 159.4
[M+NH4]+ 277.12299 170.9
[M+K]+ 298.05233 163.4
[M+H-H2O]+ 242.08643 142.1
[M+HCOO]- 304.08737 171.4
[M+CH3COO]- 318.10302 167.5
[M+Na-2H]- 280.06384 159.0
[M]+ 259.08862 154.2
[M]- 259.08972 154.2
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.