PubChemLite - Ethyl 2-[[4-(4-ethoxyanilino)-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate (C24H23N5O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC(=O)OCC)OC3=CC(=O)OC4=CC=CC=C43

InChI

InChI=1S/C24H23N5O6/c1-3-32-16-11-9-15(10-12-16)26-23-27-22(25-14-21(31)33-4-2)28-24(29-23)35-19-13-20(30)34-18-8-6-5-7-17(18)19/h5-13H,3-4,14H2,1-2H3,(H2,25,26,27,28,29)

InChIKey

XRBYVYBJJQSKAP-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-(4-ethoxyanilino)-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate

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]+	478.17211	213.4
[M+Na]+	500.15405	219.7
[M-H]-	476.15755	220.8
[M+NH4]+	495.19865	215.0
[M+K]+	516.12799	216.5
[M+H-H2O]+	460.16209	199.3
[M+HCOO]-	522.16303	232.1
[M+CH3COO]-	536.17868	241.9
[M+Na-2H]-	498.13950	219.3
[M]+	477.16428	220.3
[M]-	477.16538	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17211

213.4

[M+Na]+

500.15405

219.7

[M-H]-

476.15755

220.8

[M+NH4]+

495.19865

215.0

[M+K]+

516.12799

216.5

[M+H-H2O]+

460.16209

199.3

[M+HCOO]-

522.16303

232.1

[M+CH3COO]-

536.17868

241.9

[M+Na-2H]-

498.13950

219.3

[M]+

477.16428

220.3

[M]-

477.16538

220.3

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

Ethyl 2-[[4-(4-ethoxyanilino)-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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