CID 2385678

4-[(4h-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile

Structural Information

Molecular Formula
C10H8N4S
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)C#N
InChI
InChI=1S/C10H8N4S/c11-5-8-1-3-9(4-2-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKey
AZFXXVUZJGCSPH-UHFFFAOYSA-N
Compound name
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

216.04697 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05425 147.0
[M+Na]+ 239.03619 158.2
[M-H]- 215.03969 147.8
[M+NH4]+ 234.08079 161.3
[M+K]+ 255.01013 153.0
[M+H-H2O]+ 199.04423 131.9
[M+HCOO]- 261.04517 159.6
[M+CH3COO]- 275.06082 157.3
[M+Na-2H]- 237.02164 149.5
[M]+ 216.04642 142.4
[M]- 216.04752 142.4
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

patents stripe