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

16
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 144.4
[M+Na]+ 228.05659 157.6
[M+NH4]+ 223.10119 152.2
[M+K]+ 244.03053 150.6
[M-H]- 204.06009 146.2
[M+Na-2H]- 226.04204 151.0
[M]+ 205.06682 147.1
[M]- 205.06792 147.1
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