CID 3068782

1,3,4-thiadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-n-ethyl-

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
CCNC1=NN=C(S1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C11H11N3O2S/c1-2-12-11-14-13-10(17-11)7-3-4-8-9(5-7)16-6-15-8/h3-5H,2,6H2,1H3,(H,12,14)
InChIKey
SUNUOBINTKOGIQ-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0572 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 151.1
[M+Na]+ 272.04642 161.4
[M-H]- 248.04992 158.5
[M+NH4]+ 267.09102 168.4
[M+K]+ 288.02036 160.5
[M+H-H2O]+ 232.05446 145.1
[M+HCOO]- 294.05540 169.1
[M+CH3COO]- 308.07105 164.6
[M+Na-2H]- 270.03187 154.7
[M]+ 249.05665 156.0
[M]- 249.05775 156.0
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.