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 165.0
[M+Na]+ 320.05947 175.8
[M-H]- 296.06297 167.1
[M+NH4]+ 315.10407 179.5
[M+K]+ 336.03341 168.6
[M+H-H2O]+ 280.06751 157.4
[M+HCOO]- 342.06845 175.8
[M+CH3COO]- 356.08410 196.6
[M+Na-2H]- 318.04492 164.5
[M]+ 297.06970 170.1
[M]- 297.07080 170.1
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.