CID 6482622

Chembl163406

Structural Information

Molecular Formula

C₁₉H₂₇ClN₂O₂

SMILES

CCC1=C(C(=NN1)CC)CCCCCCOC2=C(C=C(C=C2)O)Cl

InChI

InChI=1S/C19H27ClN2O2/c1-3-17-15(18(4-2)22-21-17)9-7-5-6-8-12-24-19-11-10-14(23)13-16(19)20/h10-11,13,23H,3-9,12H2,1-2H3,(H,21,22)

InChIKey

JXVLDKLKUMGCNK-UHFFFAOYSA-N

Compound name

3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 350.17612 Da
Monoisotopic Mass: 5.9
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]+	351.18340	185.8
[M+Na]+	373.16534	193.4
[M-H]-	349.16884	186.8
[M+NH4]+	368.20994	198.1
[M+K]+	389.13928	185.9
[M+H-H2O]+	333.17338	177.5
[M+HCOO]-	395.17432	199.3
[M+CH3COO]-	409.18997	209.4
[M+Na-2H]-	371.15079	184.3
[M]+	350.17557	191.0
[M]-	350.17667	191.0

Literature stripe

literature stripe

Patent stripe

patents stripe