CID 6478795

Schembl7479192

Structural Information

Molecular Formula
C27H41FN4OS
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CC=C(C=C2)F
InChI
InChI=1S/C27H41FN4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33)30-27-32-31-26(34-27)29-22-23-18-20-24(28)21-19-23/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,29,31)(H,30,32,33)/b10-9+
InChIKey
HDFHERSJDVPGGH-MDZDMXLPSA-N
Compound name
(E)-N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

488.29852 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.30580 221.3
[M+Na]+ 511.28774 222.8
[M-H]- 487.29124 221.8
[M+NH4]+ 506.33234 227.8
[M+K]+ 527.26168 214.3
[M+H-H2O]+ 471.29578 209.1
[M+HCOO]- 533.29672 235.1
[M+CH3COO]- 547.31237 243.7
[M+Na-2H]- 509.27319 216.1
[M]+ 488.29797 226.5
[M]- 488.29907 226.5
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