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

4
Patents

342.15143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15871 183.5
[M+Na]+ 365.14065 185.0
[M-H]- 341.14415 190.3
[M+NH4]+ 360.18525 194.1
[M+K]+ 381.11459 184.1
[M+H-H2O]+ 325.14869 172.9
[M+HCOO]- 387.14963 197.8
[M+CH3COO]- 401.16528 190.9
[M+Na-2H]- 363.12610 182.2
[M]+ 342.15088 176.5
[M]- 342.15198 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