CID 2546244

4413-43-8

Structural Information

Molecular Formula
C9H9ClN4OS
SMILES
C1=CC(=CC=C1OCC2=NNC(=S)N2N)Cl
InChI
InChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
InChIKey
VKXMIAZOMPVHIM-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

256.01855 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02583 152.0
[M+Na]+ 279.00777 163.5
[M-H]- 255.01127 154.2
[M+NH4]+ 274.05237 167.4
[M+K]+ 294.98171 156.7
[M+H-H2O]+ 239.01581 144.8
[M+HCOO]- 301.01675 164.4
[M+CH3COO]- 315.03240 163.9
[M+Na-2H]- 276.99322 153.1
[M]+ 256.01800 154.0
[M]- 256.01910 154.0
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.