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

23
Patents

205.06737 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 143.1
[M+Na]+ 228.05659 153.7
[M-H]- 204.06009 144.2
[M+NH4]+ 223.10119 159.7
[M+K]+ 244.03053 147.2
[M+H-H2O]+ 188.06463 136.0
[M+HCOO]- 250.06557 158.0
[M+CH3COO]- 264.08122 155.2
[M+Na-2H]- 226.04204 144.8
[M]+ 205.06682 141.9
[M]- 205.06792 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