CID 764362

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

Structural Information

Molecular Formula
C13H15N3OS
SMILES
CC(=C)CN1C(=NNC1=S)COC2=CC=CC=C2
InChI
InChI=1S/C13H15N3OS/c1-10(2)8-16-12(14-15-13(16)18)9-17-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
InChIKey
TXNWUQMHKIYXJK-UHFFFAOYSA-N
Compound name
4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0936 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10088 158.8
[M+Na]+ 284.08282 168.2
[M-H]- 260.08632 160.9
[M+NH4]+ 279.12742 173.5
[M+K]+ 300.05676 162.3
[M+H-H2O]+ 244.09086 150.8
[M+HCOO]- 306.09180 173.5
[M+CH3COO]- 320.10745 191.8
[M+Na-2H]- 282.06827 158.4
[M]+ 261.09305 160.6
[M]- 261.09415 160.6
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.