CID 689101

33901-36-9

Structural Information

Molecular Formula
C9H9N3OS
SMILES
COC1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
InChIKey
USRWSSVQAGNWRI-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

31
Patents

207.04663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.05391 142.2
[M+Na]+ 230.03585 153.0
[M-H]- 206.03935 143.5
[M+NH4]+ 225.08045 158.6
[M+K]+ 246.00979 147.3
[M+H-H2O]+ 190.04389 135.1
[M+HCOO]- 252.04483 157.6
[M+CH3COO]- 266.06048 154.5
[M+Na-2H]- 228.02130 144.4
[M]+ 207.04608 142.1
[M]- 207.04718 142.1
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