CID 6478905

Schembl7482645

Structural Information

Molecular Formula
C18H22N4OS
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H22N4OS/c23-16(13-12-14-8-4-3-5-9-14)20-18-22-21-17(24-18)19-15-10-6-1-2-7-11-15/h3-5,8-9,12-13,15H,1-2,6-7,10-11H2,(H,19,21)(H,20,22,23)/b13-12+
InChIKey
FJSCQGKEXVCSRP-OUKQBFOZSA-N
Compound name
(E)-N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

342.15143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.158706 183.5
[M+Na]+ 365.140648 185.0
[M-H]- 341.144154 190.3
[M+NH4]+ 360.185253 194.1
[M+K]+ 381.114588 184.1
[M+H-H2O]+ 325.148690 172.9
[M+HCOO]- 387.149631 197.8
[M+CH3COO]- 401.165281 190.9
[M+Na-2H]- 363.126096 182.2
[M]+ 342.15088142 176.5
[M]- 342.15197858 176.5
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