CID 510115

3-[[3-benzyl-1-(2-cyanoethyl)-5-thioxo-1,2,4-triazol-4-yl]amino]propanenitrile

Structural Information

Molecular Formula
C15H16N6S
SMILES
C1=CC=C(C=C1)CC2=NN(C(=S)N2NCCC#N)CCC#N
InChI
InChI=1S/C15H16N6S/c16-8-4-10-18-21-14(12-13-6-2-1-3-7-13)19-20(15(21)22)11-5-9-17/h1-3,6-7,18H,4-5,10-12H2
InChIKey
JZQJXYROSILHSL-UHFFFAOYSA-N
Compound name
3-[[3-benzyl-1-(2-cyanoethyl)-5-sulfanylidene-1,2,4-triazol-4-yl]amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.11572 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12300 176.4
[M+Na]+ 335.10494 185.6
[M-H]- 311.10844 177.7
[M+NH4]+ 330.14954 184.2
[M+K]+ 351.07888 181.0
[M+H-H2O]+ 295.11298 157.7
[M+HCOO]- 357.11392 183.4
[M+CH3COO]- 371.12957 230.3
[M+Na-2H]- 333.09039 174.6
[M]+ 312.11517 169.7
[M]- 312.11627 169.7
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

No patent data available for this compound.