CID 16212574

74677-80-8

Structural Information

Molecular Formula
C27H41N3O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC=CC=C2
InChI
InChI=1S/C27H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(31)28-25-23-27(32)30(29-25)24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,28,29,31)/b10-9-
InChIKey
KIZIRRWZTGNUCT-KTKRTIGZSA-N
Compound name
(Z)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.3199 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.327176 216.4
[M+Na]+ 462.309118 217.6
[M-H]- 438.312624 217.9
[M+NH4]+ 457.353723 224.4
[M+K]+ 478.283058 210.6
[M+H-H2O]+ 422.317160 205.0
[M+HCOO]- 484.318101 234.1
[M+CH3COO]- 498.333751 233.8
[M+Na-2H]- 460.294566 212.1
[M]+ 439.31935142 220.3
[M]- 439.32044858 220.3
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

No patent data available for this compound.