CID 821638

4461-15-8

Structural Information

Molecular Formula
C9H10N4OS
SMILES
C1=CC=C(C=C1)OCC2=NNC(=S)N2N
InChI
InChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15)
InChIKey
PKDBJOGLFPYJRY-UHFFFAOYSA-N
Compound name
4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

222.05753 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.064806 145.4
[M+Na]+ 245.046748 155.7
[M-H]- 221.050254 147.5
[M+NH4]+ 240.091353 161.2
[M+K]+ 261.020688 150.3
[M+H-H2O]+ 205.054790 137.6
[M+HCOO]- 267.055731 162.7
[M+CH3COO]- 281.071381 157.5
[M+Na-2H]- 243.032196 147.9
[M]+ 222.05698142 145.4
[M]- 222.05807858 145.4
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

patents stripe