CID 979308

3,5-dimethyl-4-(phenylsulfanyl)-1-(3,4,5-trimethoxybenzoyl)-1h-pyrazole

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₄S

SMILES

CC1=C(C(=NN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C)SC3=CC=CC=C3

InChI

InChI=1S/C21H22N2O4S/c1-13-20(28-16-9-7-6-8-10-16)14(2)23(22-13)21(24)15-11-17(25-3)19(27-5)18(12-15)26-4/h6-12H,1-5H3

InChIKey

CQEQIRQYAGEPQK-UHFFFAOYSA-N

Compound name

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.13004 Da
Monoisotopic Mass: 4.6
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]+	399.137316	194.6
[M+Na]+	421.119258	204.5
[M-H]-	397.122764	203.3
[M+NH4]+	416.163863	206.0
[M+K]+	437.093198	200.0
[M+H-H2O]+	381.127300	185.5
[M+HCOO]-	443.128241	211.2
[M+CH3COO]-	457.143891	222.1
[M+Na-2H]-	419.104706	191.1
[M]+	398.12949142	204.3
[M]-	398.13058858	204.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.