CID 6482618

Chembl446172

Structural Information

Molecular Formula
C28H29ClN2O2
SMILES
COC1=CC(=C(C=C1)OCCCCCCC2=C(NN=C2C3=CC=CC=C3)C4=CC=CC=C4)Cl
InChI
InChI=1S/C28H29ClN2O2/c1-32-23-17-18-26(25(29)20-23)33-19-11-3-2-10-16-24-27(21-12-6-4-7-13-21)30-31-28(24)22-14-8-5-9-15-22/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3,(H,30,31)
InChIKey
JRVUBANWBVZYIT-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

460.19174 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19902 214.9
[M+Na]+ 483.18096 221.2
[M-H]- 459.18446 222.7
[M+NH4]+ 478.22556 221.8
[M+K]+ 499.15490 211.7
[M+H-H2O]+ 443.18900 202.4
[M+HCOO]- 505.18994 228.9
[M+CH3COO]- 519.20559 222.2
[M+Na-2H]- 481.16641 213.2
[M]+ 460.19119 219.6
[M]- 460.19229 219.6
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.