PubChemLite - N-[2-[3-(benzyloxymethyl)-5-ethyl-2,6-dioxo-pyrimidin-4-yl]sulfanyl-1-naphthyl]acetamide (C26H25N3O4S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=C(C4=CC=CC=C4C=C3)NC(=O)C

InChI

InChI=1S/C26H25N3O4S/c1-3-20-24(31)28-26(32)29(16-33-15-18-9-5-4-6-10-18)25(20)34-22-14-13-19-11-7-8-12-21(19)23(22)27-17(2)30/h4-14H,3,15-16H2,1-2H3,(H,27,30)(H,28,31,32)

InChIKey

DASXVBHXNPZXRO-UHFFFAOYSA-N

Compound name

N-[2-[5-ethyl-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-4-yl]sulfanylnaphthalen-1-yl]acetamide

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]+	476.16388	214.2
[M+Na]+	498.14582	221.7
[M-H]-	474.14932	220.7
[M+NH4]+	493.19042	219.5
[M+K]+	514.11976	213.7
[M+H-H2O]+	458.15386	202.8
[M+HCOO]-	520.15480	227.3
[M+CH3COO]-	534.17045	236.8
[M+Na-2H]-	496.13127	214.9
[M]+	475.15605	219.0
[M]-	475.15715	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16388

214.2

[M+Na]+

498.14582

221.7

[M-H]-

474.14932

220.7

[M+NH4]+

493.19042

219.5

[M+K]+

514.11976

213.7

[M+H-H2O]+

458.15386

202.8

[M+HCOO]-

520.15480

227.3

[M+CH3COO]-

534.17045

236.8

[M+Na-2H]-

496.13127

214.9

[M]+

475.15605

219.0

[M]-

475.15715

219.0

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

N-[2-[3-(benzyloxymethyl)-5-ethyl-2,6-dioxo-pyrimidin-4-yl]sulfanyl-1-naphthyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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