CID 6478880

Schembl7486965

Structural Information

Molecular Formula
C18H22N4OS
SMILES
C1CCC(CC1)CNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H22N4OS/c23-16(12-11-14-7-3-1-4-8-14)20-18-22-21-17(24-18)19-13-15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,19,21)(H,20,22,23)/b12-11+
InChIKey
DLBIOPUMJDLYOR-VAWYXSNFSA-N
Compound name
(E)-N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 178.8
[M+Na]+ 365.14065 182.0
[M-H]- 341.14415 184.7
[M+NH4]+ 360.18525 190.4
[M+K]+ 381.11459 176.0
[M+H-H2O]+ 325.14869 168.8
[M+HCOO]- 387.14963 194.0
[M+CH3COO]- 401.16528 187.1
[M+Na-2H]- 363.12610 178.8
[M]+ 342.15088 175.0
[M]- 342.15198 175.0
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