CID 3087630

115398-67-9

Structural Information

Molecular Formula
C10H10N4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)OCC3=NNC(=S)N3N
InChI
InChI=1S/C10H10N4O3S/c11-14-9(12-13-10(14)18)4-15-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,18)
InChIKey
BYHZJNRZNWZUOA-UHFFFAOYSA-N
Compound name
4-amino-3-(1,3-benzodioxol-5-yloxymethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.04736 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05464 154.7
[M+Na]+ 289.03658 165.8
[M-H]- 265.04008 159.5
[M+NH4]+ 284.08118 169.1
[M+K]+ 305.01052 163.5
[M+H-H2O]+ 249.04462 148.5
[M+HCOO]- 311.04556 169.9
[M+CH3COO]- 325.06121 167.1
[M+Na-2H]- 287.02203 156.5
[M]+ 266.04681 158.0
[M]- 266.04791 158.0
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.