CID 510110

3-(4-amino-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)propanenitrile

Structural Information

Molecular Formula
C11H11N5S
SMILES
C1=CC=C(C=C1)C2=NN(C(=S)N2N)CCC#N
InChI
InChI=1S/C11H11N5S/c12-7-4-8-15-11(17)16(13)10(14-15)9-5-2-1-3-6-9/h1-3,5-6H,4,8,13H2
InChIKey
VVPXBGIAJNDPNF-UHFFFAOYSA-N
Compound name
3-(4-amino-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.07352 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.08080 156.3
[M+Na]+ 268.06274 168.1
[M-H]- 244.06624 158.3
[M+NH4]+ 263.10734 170.0
[M+K]+ 284.03668 162.8
[M+H-H2O]+ 228.07078 140.9
[M+HCOO]- 290.07172 170.1
[M+CH3COO]- 304.08737 166.5
[M+Na-2H]- 266.04819 156.8
[M]+ 245.07297 152.0
[M]- 245.07407 152.0
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.