CID 3087631

115398-68-0

Structural Information

Molecular Formula
C10H12N4OS
SMILES
CC(C1=NNC(=S)N1N)OC2=CC=CC=C2
InChI
InChI=1S/C10H12N4OS/c1-7(9-12-13-10(16)14(9)11)15-8-5-3-2-4-6-8/h2-7H,11H2,1H3,(H,13,16)
InChIKey
ACNBOAQRPFNDAP-UHFFFAOYSA-N
Compound name
4-amino-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07318 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08046 150.2
[M+Na]+ 259.06240 159.7
[M-H]- 235.06590 152.3
[M+NH4]+ 254.10700 165.4
[M+K]+ 275.03634 154.6
[M+H-H2O]+ 219.07044 142.4
[M+HCOO]- 281.07138 166.1
[M+CH3COO]- 295.08703 161.8
[M+Na-2H]- 257.04785 151.2
[M]+ 236.07263 150.0
[M]- 236.07373 150.0
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.