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]+ 440.32718 216.4
[M+Na]+ 462.30912 217.6
[M-H]- 438.31262 217.9
[M+NH4]+ 457.35372 224.4
[M+K]+ 478.28306 210.6
[M+H-H2O]+ 422.31716 205.0
[M+HCOO]- 484.31810 234.1
[M+CH3COO]- 498.33375 233.8
[M+Na-2H]- 460.29457 212.1
[M]+ 439.31935 220.3
[M]- 439.32045 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.