CID 118382

33008-68-3

Structural Information

Molecular Formula
C29H38Cl2N4O3
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)NC(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)Cl)OC
InChI
InChI=1S/C29H38Cl2N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-23(17-15-21)32-29(37)33-26-20-27(36)35(34-26)28-24(31)18-22(30)19-25(28)38-2/h14-19H,3-13,20H2,1-2H3,(H2,32,33,34,37)
InChIKey
QKNRRHFGTUTFFW-UHFFFAOYSA-N
Compound name
1-[1-(2,4-dichloro-6-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]-3-(4-dodecylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2321 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23938 240.3
[M+Na]+ 583.22132 251.8
[M+NH4]+ 578.26592 244.3
[M+K]+ 599.19526 243.7
[M-H]- 559.22482 244.3
[M+Na-2H]- 581.20677 244.3
[M]+ 560.23155 243.3
[M]- 560.23265 243.3
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.