CID 3023431

94087-60-2

Structural Information

Molecular Formula
C33H45Cl2N3O4
SMILES
CCCCCCCCCCCCCCC1=C(C=C(C(=C1)Cl)C)OCCOC(=O)NC2=NN(C(=O)C2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C33H45Cl2N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-26-22-29(35)25(2)21-30(26)41-19-20-42-33(40)36-31-24-32(39)38(37-31)28-18-15-17-27(34)23-28/h15,17-18,21-23H,3-14,16,19-20,24H2,1-2H3,(H,36,37,40)
InChIKey
XUAJUKQKJZJNMQ-UHFFFAOYSA-N
Compound name
2-(4-chloro-5-methyl-2-tetradecylphenoxy)ethyl N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.2787 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.28598 255.3
[M+Na]+ 640.26792 258.8
[M-H]- 616.27142 260.0
[M+NH4]+ 635.31252 257.9
[M+K]+ 656.24186 250.0
[M+H-H2O]+ 600.27596 243.4
[M+HCOO]- 662.27690 262.5
[M+CH3COO]- 676.29255 262.8
[M+Na-2H]- 638.25337 246.6
[M]+ 617.27815 266.9
[M]- 617.27925 266.9
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.