CID 2860609

301160-60-1

Structural Information

Molecular Formula

C₂₂H₂₅ClN₂OS

SMILES

CC1=C(C(=NN1C(=O)C23CC4CC(C2)CC(C4)C3)C)SC5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H25ClN2OS/c1-13-20(27-19-5-3-18(23)4-6-19)14(2)25(24-13)21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,7-12H2,1-2H3

InChIKey

ZTWAZFDUTKICPI-UHFFFAOYSA-N

Compound name

1-adamantyl-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.1376 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]+	401.144876	191.3
[M+Na]+	423.126818	195.9
[M-H]-	399.130324	190.1
[M+NH4]+	418.171423	210.2
[M+K]+	439.100758	190.1
[M+H-H2O]+	383.134860	183.5
[M+HCOO]-	445.135801	187.2
[M+CH3COO]-	459.151451	197.6
[M+Na-2H]-	421.112266	194.1
[M]+	400.13705142	197.6
[M]-	400.13814858	197.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.