CID 723293

4-benzyl-5-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C10H11N3S
SMILES
CC1=NNC(=S)N1CC2=CC=CC=C2
InChI
InChI=1S/C10H11N3S/c1-8-11-12-10(14)13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14)
InChIKey
KPEVOVMFLHPYIS-UHFFFAOYSA-N
Compound name
4-benzyl-3-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

205.06737 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 142.7
[M+Na]+ 228.05659 153.8
[M-H]- 204.06009 145.2
[M+NH4]+ 223.10119 160.0
[M+K]+ 244.03053 148.2
[M+H-H2O]+ 188.06463 135.3
[M+HCOO]- 250.06557 159.1
[M+CH3COO]- 264.08122 155.5
[M+Na-2H]- 226.04204 144.8
[M]+ 205.06682 143.4
[M]- 205.06792 143.4
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