CID 6478823

Schembl7482102

Structural Information

Molecular Formula
C20H27N5OS
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C20H27N5OS/c26-18(13-12-16-8-3-1-4-9-16)23-20-25-24-19(27-20)22-15-7-14-21-17-10-5-2-6-11-17/h1,3-4,8-9,12-13,17,21H,2,5-7,10-11,14-15H2,(H,22,24)(H,23,25,26)/b13-12+
InChIKey
ZSJZPRNPNHZBPK-OUKQBFOZSA-N
Compound name
(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

385.19363 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20091 187.5
[M+Na]+ 408.18285 188.8
[M-H]- 384.18635 192.9
[M+NH4]+ 403.22745 197.0
[M+K]+ 424.15679 182.5
[M+H-H2O]+ 368.19089 176.8
[M+HCOO]- 430.19183 203.0
[M+CH3COO]- 444.20748 221.8
[M+Na-2H]- 406.16830 187.8
[M]+ 385.19308 183.8
[M]- 385.19418 183.8
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