CID 6478804

Schembl7482623

Structural Information

Molecular Formula
C17H16N4OS2
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCCC3=CC=CS3
InChI
InChI=1S/C17H16N4OS2/c22-15(9-8-13-5-2-1-3-6-13)19-17-21-20-16(24-17)18-11-10-14-7-4-12-23-14/h1-9,12H,10-11H2,(H,18,20)(H,19,21,22)/b9-8+
InChIKey
WMGBSTZWMDOURG-CMDGGOBGSA-N
Compound name
(E)-3-phenyl-N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

356.07657 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08385 179.5
[M+Na]+ 379.06579 188.4
[M-H]- 355.06929 187.6
[M+NH4]+ 374.11039 193.7
[M+K]+ 395.03973 181.2
[M+H-H2O]+ 339.07383 171.5
[M+HCOO]- 401.07477 196.4
[M+CH3COO]- 415.09042 190.2
[M+Na-2H]- 377.05124 179.5
[M]+ 356.07602 183.2
[M]- 356.07712 183.2
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

patents stripe