CID 1990722

3-amino-n-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-5h-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C19H15N5OS2
SMILES
C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)NC4=NN=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C19H15N5OS2/c20-14-12-9-11-7-4-8-13(11)21-18(12)26-15(14)16(25)22-19-24-23-17(27-19)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,20H2,(H,22,24,25)
InChIKey
CPMXPBJYPBJCQH-UHFFFAOYSA-N
Compound name
6-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

393.0718 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07908 184.3
[M+Na]+ 416.06102 196.5
[M-H]- 392.06452 194.2
[M+NH4]+ 411.10562 200.2
[M+K]+ 432.03496 190.2
[M+H-H2O]+ 376.06906 179.4
[M+HCOO]- 438.07000 198.5
[M+CH3COO]- 452.08565 195.6
[M+Na-2H]- 414.04647 183.7
[M]+ 393.07125 189.3
[M]- 393.07235 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe