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]+ 250.064476 151.1
[M+Na]+ 272.046418 161.4
[M-H]- 248.049924 158.5
[M+NH4]+ 267.091023 168.4
[M+K]+ 288.020358 160.5
[M+H-H2O]+ 232.054460 145.1
[M+HCOO]- 294.055401 169.1
[M+CH3COO]- 308.071051 164.6
[M+Na-2H]- 270.031866 154.7
[M]+ 249.05665142 156.0
[M]- 249.05774858 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.