CID 6478930

Schembl7483610

Structural Information

Molecular Formula
C17H15N5OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CN=CC=C3
InChI
InChI=1S/C17H15N5OS/c23-15(9-8-13-5-2-1-3-6-13)20-17-22-21-16(24-17)19-12-14-7-4-10-18-11-14/h1-11H,12H2,(H,19,21)(H,20,22,23)/b9-8+
InChIKey
XQUKFTKQYHVLBG-CMDGGOBGSA-N
Compound name
(E)-3-phenyl-N-[5-(pyridin-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

337.09973 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10701 175.5
[M+Na]+ 360.08895 182.4
[M-H]- 336.09245 181.5
[M+NH4]+ 355.13355 186.2
[M+K]+ 376.06289 175.5
[M+H-H2O]+ 320.09699 165.1
[M+HCOO]- 382.09793 193.9
[M+CH3COO]- 396.11358 185.2
[M+Na-2H]- 358.07440 178.8
[M]+ 337.09918 175.9
[M]- 337.10028 175.9
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.