CID 2818770

Maybridge2_000618

Structural Information

Molecular Formula

C₁₆H₂₁N₃OS

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCSCC3

InChI

InChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3

InChIKey

QZFZXGCUOYQPFG-UHFFFAOYSA-N

Compound name

1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 303.14053 Da
Monoisotopic Mass: 0.9
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]+	304.147806	171.2
[M+Na]+	326.129748	179.8
[M-H]-	302.133254	177.2
[M+NH4]+	321.174353	184.9
[M+K]+	342.103688	174.2
[M+H-H2O]+	286.137790	162.0
[M+HCOO]-	348.138731	184.4
[M+CH3COO]-	362.154381	181.8
[M+Na-2H]-	324.115196	168.8
[M]+	303.13998142	171.2
[M]-	303.14107858	171.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.