CID 3068775

83796-18-3

Structural Information

Molecular Formula
C15H11N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C(S3)NC4=CC=CC=C4
InChI
InChI=1S/C15H11N3O2S/c1-2-4-11(5-3-1)16-15-18-17-14(21-15)10-6-7-12-13(8-10)20-9-19-12/h1-8H,9H2,(H,16,18)
InChIKey
NIRXRSLSDTWCDS-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0572 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06448 161.8
[M+Na]+ 320.04642 172.1
[M-H]- 296.04992 172.5
[M+NH4]+ 315.09102 176.8
[M+K]+ 336.02036 169.7
[M+H-H2O]+ 280.05446 155.1
[M+HCOO]- 342.05540 180.1
[M+CH3COO]- 356.07105 174.8
[M+Na-2H]- 318.03187 165.5
[M]+ 297.05665 165.7
[M]- 297.05775 165.7
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.