CID 2219372

4-butyl-5-phenyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C12H15N3S
SMILES
CCCCN1C(=NNC1=S)C2=CC=CC=C2
InChI
InChI=1S/C12H15N3S/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
InChIKey
YBXVDDJJTWCFLM-UHFFFAOYSA-N
Compound name
4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

233.09866 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.105936 151.3
[M+Na]+ 256.087878 161.5
[M-H]- 232.091384 153.5
[M+NH4]+ 251.132483 167.5
[M+K]+ 272.061818 155.5
[M+H-H2O]+ 216.095920 143.5
[M+HCOO]- 278.096861 167.1
[M+CH3COO]- 292.112511 163.2
[M+Na-2H]- 254.073326 152.4
[M]+ 233.09811142 152.7
[M]- 233.09920858 152.7
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