CID 2459134

5-(4-ethylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C10H11N3S
SMILES
CCC1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
InChIKey
MQZUQQWBBMVHFY-UHFFFAOYSA-N
Compound name
5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

205.06737 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.074646 143.1
[M+Na]+ 228.056588 153.7
[M-H]- 204.060094 144.2
[M+NH4]+ 223.101193 159.7
[M+K]+ 244.030528 147.2
[M+H-H2O]+ 188.064630 136.0
[M+HCOO]- 250.065571 158.0
[M+CH3COO]- 264.081221 155.2
[M+Na-2H]- 226.042036 144.8
[M]+ 205.06682142 141.9
[M]- 205.06791858 141.9
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