CID 6482602

Chembl164354

Structural Information

Molecular Formula
C19H27ClN2O2
SMILES
CC1=C(C(=NN1C)C)CCCCCCOC2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C19H27ClN2O2/c1-14-17(15(2)22(3)21-14)9-7-5-6-8-12-24-19-11-10-16(23-4)13-18(19)20/h10-11,13H,5-9,12H2,1-4H3
InChIKey
BUPKTWDGZWFTMX-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

350.17612 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18340 185.4
[M+Na]+ 373.16534 194.8
[M-H]- 349.16884 189.5
[M+NH4]+ 368.20994 199.4
[M+K]+ 389.13928 189.0
[M+H-H2O]+ 333.17338 176.7
[M+HCOO]- 395.17432 201.8
[M+CH3COO]- 409.18997 215.5
[M+Na-2H]- 371.15079 184.0
[M]+ 350.17557 194.7
[M]- 350.17667 194.7
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

patents stripe