CID 509168

3-(1,3-benzodioxol-5-yl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C15H12N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=[N+](SC(=N3)N)C4=CC=CC=C4
InChI
InChI=1S/C15H11N3O2S/c16-15-17-14(18(21-15)11-4-2-1-3-5-11)10-6-7-12-13(8-10)20-9-19-12/h1-8,16H,9H2/p+1
InChIKey
CSGMQSJGLRTMOS-UHFFFAOYSA-O
Compound name
3-(1,3-benzodioxol-5-yl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06503 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07231 163.8
[M+Na]+ 321.05425 174.3
[M-H]- 297.05775 174.5
[M+NH4]+ 316.09885 178.3
[M+K]+ 337.02819 166.1
[M+H-H2O]+ 281.06229 159.7
[M+HCOO]- 343.06323 181.0
[M+CH3COO]- 357.07888 176.4
[M+Na-2H]- 319.03970 168.5
[M]+ 298.06448 165.7
[M]- 298.06558 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.