PubChemLite - 2250404-95-4 (C24H23N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2=CSC(=N2)NC(=O)C3=CC=NC=C3)C)SC4=NC=C(N=C4)OCCOC

InChI

InChI=1S/C24H23N5O3S2/c1-15-10-18(34-21-13-26-20(12-27-21)32-9-8-31-3)11-16(2)22(15)19-14-33-24(28-19)29-23(30)17-4-6-25-7-5-17/h4-7,10-14H,8-9H2,1-3H3,(H,28,29,30)

InChIKey

ICECVTFTHRPNOE-UHFFFAOYSA-N

Compound name

N-[4-[4-[5-(2-methoxyethoxy)pyrazin-2-yl]sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

Related CIDs

2D Structure

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]+	494.13152	212.6
[M+Na]+	516.11346	221.3
[M-H]-	492.11696	220.7
[M+NH4]+	511.15806	216.8
[M+K]+	532.08740	212.9
[M+H-H2O]+	476.12150	202.2
[M+HCOO]-	538.12244	222.8
[M+CH3COO]-	552.13809	219.9
[M+Na-2H]-	514.09891	210.8
[M]+	493.12369	219.5
[M]-	493.12479	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.13152

212.6

[M+Na]+

516.11346

221.3

[M-H]-

492.11696

220.7

[M+NH4]+

511.15806

216.8

[M+K]+

532.08740

212.9

[M+H-H2O]+

476.12150

202.2

[M+HCOO]-

538.12244

222.8

[M+CH3COO]-

552.13809

219.9

[M+Na-2H]-

514.09891

210.8

[M]+

493.12369

219.5

[M]-

493.12479

219.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2250404-95-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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