CID 676755

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

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CCOC1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C10H11N3OS/c1-2-14-8-5-3-7(4-6-8)9-11-10(15)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,15)
InChIKey
QSZIYNKGEUXAHS-UHFFFAOYSA-N
Compound name
5-(4-ethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

221.06229 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.069566 146.5
[M+Na]+ 244.051508 156.8
[M-H]- 220.055014 147.5
[M+NH4]+ 239.096113 162.2
[M+K]+ 260.025448 150.9
[M+H-H2O]+ 204.059550 139.2
[M+HCOO]- 266.060491 161.6
[M+CH3COO]- 280.076141 158.3
[M+Na-2H]- 242.036956 148.2
[M]+ 221.06174142 146.7
[M]- 221.06283858 146.7
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