CID 764371

5-(4-chlorophenoxymethyl)-4-(2-methylprop-2-en-1-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C13H14ClN3OS
SMILES
CC(=C)CN1C(=NNC1=S)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H14ClN3OS/c1-9(2)7-17-12(15-16-13(17)19)8-18-11-5-3-10(14)4-6-11/h3-6H,1,7-8H2,2H3,(H,16,19)
InChIKey
YUWBEGIIMMQAQS-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0546 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06188 166.9
[M+Na]+ 318.04382 180.4
[M+NH4]+ 313.08842 173.8
[M+K]+ 334.01776 172.9
[M-H]- 294.04732 168.2
[M+Na-2H]- 316.02927 172.2
[M]+ 295.05405 169.8
[M]- 295.05515 169.8
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.