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

literature stripe

Patent stripe

patents stripe