CID 170836266

Mg-1102

Structural Information

Molecular Formula

C₂₂H₁₈N₄OS

SMILES

COC1=CC2=C(C=C1)C=C(C=C2)C3=C(C=NN3)CN4C=CC=C4C5=NC=CS5

InChI

InChI=1S/C22H18N4OS/c1-27-19-7-6-15-11-17(5-4-16(15)12-19)21-18(13-24-25-21)14-26-9-2-3-20(26)22-23-8-10-28-22/h2-13H,14H2,1H3,(H,24,25)

InChIKey

JLWKAIUMWRZNJT-UHFFFAOYSA-N

Compound name

2-[1-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]pyrrol-2-yl]-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 386.12012 Da
Monoisotopic Mass: 4.2
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]+	387.127396	188.7
[M+Na]+	409.109338	201.9
[M-H]-	385.112844	199.5
[M+NH4]+	404.153943	201.9
[M+K]+	425.083278	194.5
[M+H-H2O]+	369.117380	180.6
[M+HCOO]-	431.118321	207.4
[M+CH3COO]-	445.133971	200.3
[M+Na-2H]-	407.094786	186.7
[M]+	386.11957142	195.8
[M]-	386.12066858	195.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.