CID 6482609

Chembl349164

Structural Information

Molecular Formula

C₂₀H₂₉ClN₂O₂

SMILES

CC1=C(C(=NN1C)C)CCCCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C20H29ClN2O2/c1-15-18(16(2)23(3)22-15)10-8-6-5-7-9-13-25-20-12-11-17(24-4)14-19(20)21/h11-12,14H,5-10,13H2,1-4H3

InChIKey

RSSACAJQKSSJDB-UHFFFAOYSA-N

Compound name

4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 364.19174 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]+	365.19902	189.9
[M+Na]+	387.18096	198.9
[M-H]-	363.18446	193.8
[M+NH4]+	382.22556	203.4
[M+K]+	403.15490	192.9
[M+H-H2O]+	347.18900	181.0
[M+HCOO]-	409.18994	206.0
[M+CH3COO]-	423.20559	218.4
[M+Na-2H]-	385.16641	188.0
[M]+	364.19119	199.6
[M]-	364.19229	199.6

Literature stripe

literature stripe

Patent stripe

patents stripe