CID 6478866

Schembl7487720

Structural Information

Molecular Formula
C23H25N5OS
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C23H25N5OS/c29-21(12-11-18-7-3-1-4-8-18)25-23-27-26-22(30-23)24-20-13-15-28(16-14-20)17-19-9-5-2-6-10-19/h1-12,20H,13-17H2,(H,24,26)(H,25,27,29)/b12-11+
InChIKey
VOHIPBUSSXBABD-VAWYXSNFSA-N
Compound name
(E)-N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

419.17798 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.18526 196.9
[M+Na]+ 442.16720 200.2
[M-H]- 418.17070 204.5
[M+NH4]+ 437.21180 203.7
[M+K]+ 458.14114 192.3
[M+H-H2O]+ 402.17524 185.3
[M+HCOO]- 464.17618 210.5
[M+CH3COO]- 478.19183 203.7
[M+Na-2H]- 440.15265 196.6
[M]+ 419.17743 193.2
[M]- 419.17853 193.2
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