CID 3005462

5-ethyl-2-phenyl-1h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C10H11N3S
SMILES
CCC1=NC(=S)N(N1)C2=CC=CC=C2
InChI
InChI=1S/C10H11N3S/c1-2-9-11-10(14)13(12-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12,14)
InChIKey
XYXHNPBDKNPMLG-UHFFFAOYSA-N
Compound name
5-ethyl-2-phenyl-1H-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

205.06737 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe