CID 6482619

1h-pyrazole, 4-[6-(2-chloro-4-nitrophenoxy)hexyl]-3,5-diphenyl-

Structural Information

Molecular Formula
C27H26ClN3O3
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2)C3=CC=CC=C3)CCCCCCOC4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C27H26ClN3O3/c28-24-19-22(31(32)33)16-17-25(24)34-18-10-2-1-9-15-23-26(20-11-5-3-6-12-20)29-30-27(23)21-13-7-4-8-14-21/h3-8,11-14,16-17,19H,1-2,9-10,15,18H2,(H,29,30)
InChIKey
HSJZIFSJPADDPN-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-nitrophenoxy)hexyl]-3,5-diphenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.16626 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.17354 218.3
[M+Na]+ 498.15548 222.0
[M-H]- 474.15898 226.0
[M+NH4]+ 493.20008 223.2
[M+K]+ 514.12942 209.1
[M+H-H2O]+ 458.16352 210.1
[M+HCOO]- 520.16446 233.1
[M+CH3COO]- 534.18011 226.8
[M+Na-2H]- 496.14093 219.0
[M]+ 475.16571 219.7
[M]- 475.16681 219.7
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

No patent data available for this compound.