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 156.9
[M+Na]+ 293.02342 168.9
[M-H]- 269.02692 159.3
[M+NH4]+ 288.06802 172.1
[M+K]+ 308.99736 161.8
[M+H-H2O]+ 253.03146 149.9
[M+HCOO]- 315.03240 169.0
[M+CH3COO]- 329.04805 168.7
[M+Na-2H]- 291.00887 156.8
[M]+ 270.03365 159.7
[M]- 270.03475 159.7
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

No patent data available for this compound.