CID 2442290

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

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CC1=CC=C(C=C1)OCC2=NC(=S)NN2
InChI
InChI=1S/C10H11N3OS/c1-7-2-4-8(5-3-7)14-6-9-11-10(15)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,15)
InChIKey
FGHLGSXTFQNVMW-UHFFFAOYSA-N
Compound name
5-[(4-methylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.06229 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06957 147.8
[M+Na]+ 244.05151 160.6
[M+NH4]+ 239.09611 155.1
[M+K]+ 260.02545 154.1
[M-H]- 220.05501 149.1
[M+Na-2H]- 242.03696 154.0
[M]+ 221.06174 150.3
[M]- 221.06284 150.3
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.