CID 6482604

Chembl162852

Structural Information

Molecular Formula

C₂₁H₃₁ClN₂O₂

SMILES

CCCN1C(=C(C(=N1)C)CCCCCCOC2=C(C=C(C=C2)OC)Cl)C

InChI

InChI=1S/C21H31ClN2O2/c1-5-13-24-17(3)19(16(2)23-24)10-8-6-7-9-14-26-21-12-11-18(25-4)15-20(21)22/h11-12,15H,5-10,13-14H2,1-4H3

InChIKey

GKIRESSLOFXZBU-UHFFFAOYSA-N

Compound name

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 378.2074 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.21468	194.5
[M+Na]+	401.19662	203.0
[M-H]-	377.20012	198.2
[M+NH4]+	396.24122	207.4
[M+K]+	417.17056	196.7
[M+H-H2O]+	361.20466	185.4
[M+HCOO]-	423.20560	210.2
[M+CH3COO]-	437.22125	221.3
[M+Na-2H]-	399.18207	192.0
[M]+	378.20685	204.5
[M]-	378.20795	204.5

Literature stripe

literature stripe

Patent stripe

patents stripe