CID 139596753

Dtxsid401028679

Structural Information

Molecular Formula

C₁₅H₁₉N₃O₃S

SMILES

CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)(=O)C

InChI

InChI=1S/C15H19N3O3S/c1-12-6-4-7-13(2)15(12)18(11-17-9-5-8-16-17)14(19)10-22(3,20)21/h4-9H,10-11H2,1-3H3

InChIKey

QHBZOJGSBYTFEB-UHFFFAOYSA-N

Compound name

N-(2,6-dimethylphenyl)-2-methylsulfonyl-N-(pyrazol-1-ylmethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 321.11472 Da
Monoisotopic Mass: 1.5
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]+	322.121996	174.5
[M+Na]+	344.103938	182.6
[M-H]-	320.107444	180.8
[M+NH4]+	339.148543	188.9
[M+K]+	360.077878	179.8
[M+H-H2O]+	304.111980	166.4
[M+HCOO]-	366.112921	191.8
[M+CH3COO]-	380.128571	208.7
[M+Na-2H]-	342.089386	175.1
[M]+	321.11417142	180.3
[M]-	321.11526858	180.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.