CID 4637286

4-butyl-5-[(4-chlorophenoxy)methyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C13H16ClN3OS
SMILES
CCCCN1C(=NNC1=S)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H16ClN3OS/c1-2-3-8-17-12(15-16-13(17)19)9-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
InChIKey
AEROGEQLUCLNFJ-UHFFFAOYSA-N
Compound name
4-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.07025 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07753 167.6
[M+Na]+ 320.05947 181.4
[M+NH4]+ 315.10407 174.9
[M+K]+ 336.03341 173.2
[M-H]- 296.06297 169.3
[M+Na-2H]- 318.04492 173.3
[M]+ 297.06970 170.7
[M]- 297.07080 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.