CID 3087629

Brn 5968221

Structural Information

Molecular Formula
C10H11ClN4OS
SMILES
CC1=C(C=CC(=C1)Cl)OCC2=NNC(=S)N2N
InChI
InChI=1S/C10H11ClN4OS/c1-6-4-7(11)2-3-8(6)16-5-9-13-14-10(17)15(9)12/h2-4H,5,12H2,1H3,(H,14,17)
InChIKey
UWHWURSWWTXJRS-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-chloro-2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0342 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04148 158.3
[M+Na]+ 293.02342 171.4
[M+NH4]+ 288.06802 165.4
[M+K]+ 308.99736 164.8
[M-H]- 269.02692 160.2
[M+Na-2H]- 291.00887 163.8
[M]+ 270.03365 161.3
[M]- 270.03475 161.3
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

No patent data available for this compound.