CID 6482598

Chembl163199

Structural Information

Molecular Formula
C18H25ClN2O2
SMILES
CCC1=C(C(=NN1)CC)CCCCOC2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C18H25ClN2O2/c1-4-16-14(17(5-2)21-20-16)8-6-7-11-23-18-10-9-13(22-3)12-15(18)19/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKey
KPZNEQPPAZSVMI-UHFFFAOYSA-N
Compound name
4-[4-(2-chloro-4-methoxyphenoxy)butyl]-3,5-diethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

336.16046 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16774 181.2
[M+Na]+ 359.14968 189.7
[M-H]- 335.15318 183.7
[M+NH4]+ 354.19428 194.8
[M+K]+ 375.12362 183.2
[M+H-H2O]+ 319.15772 172.7
[M+HCOO]- 381.15866 196.5
[M+CH3COO]- 395.17431 208.9
[M+Na-2H]- 357.13513 180.6
[M]+ 336.15991 187.9
[M]- 336.16101 187.9
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