CID 3087635

Brn 5979043

Structural Information

Molecular Formula
C11H12N4O3S
SMILES
CC(C1=NNC(=S)N1N)OC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C11H12N4O3S/c1-6(10-13-14-11(19)15(10)12)18-7-2-3-8-9(4-7)17-5-16-8/h2-4,6H,5,12H2,1H3,(H,14,19)
InChIKey
HBCCYRFRENFZOF-UHFFFAOYSA-N
Compound name
4-amino-3-[1-(1,3-benzodioxol-5-yloxy)ethyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.06302 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.070296 160.1
[M+Na]+ 303.052238 170.4
[M-H]- 279.055744 164.8
[M+NH4]+ 298.096843 173.8
[M+K]+ 319.026178 168.4
[M+H-H2O]+ 263.060280 153.9
[M+HCOO]- 325.061221 173.9
[M+CH3COO]- 339.076871 171.8
[M+Na-2H]- 301.037686 160.4
[M]+ 280.06247142 163.2
[M]- 280.06356858 163.2
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.