CID 772811

4-methyl-5-(phenoxymethyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CN1C(=NNC1=S)COC2=CC=CC=C2
InChI
InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
InChIKey
ILRFPLXLFVASAY-UHFFFAOYSA-N
Compound name
4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

221.06229 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.069566 146.1
[M+Na]+ 244.051508 157.0
[M-H]- 220.055014 148.6
[M+NH4]+ 239.096113 162.7
[M+K]+ 260.025448 151.9
[M+H-H2O]+ 204.059550 138.6
[M+HCOO]- 266.060491 162.8
[M+CH3COO]- 280.076141 158.7
[M+Na-2H]- 242.036956 148.3
[M]+ 221.06174142 148.2
[M]- 221.06283858 148.2
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.