CID 9624119

302918-02-1

Structural Information

Molecular Formula
C28H36N4O5
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C28H36N4O5/c1-5-6-7-8-9-10-15-37-22-13-11-21(12-14-22)23-18-24(31-30-23)28(33)32-29-19-20-16-25(34-2)27(36-4)26(17-20)35-3/h11-14,16-19H,5-10,15H2,1-4H3,(H,30,31)(H,32,33)/b29-19+
InChIKey
SHNDYUZNJNPXHT-VUTHCHCSSA-N
Compound name
3-(4-octoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.2686 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.27588 229.2
[M+Na]+ 531.25782 239.1
[M+NH4]+ 526.30242 231.9
[M+K]+ 547.23176 233.8
[M-H]- 507.26132 232.6
[M+Na-2H]- 529.24327 233.9
[M]+ 508.26805 231.1
[M]- 508.26915 231.1
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.