PubChemLite - 1-[6-cyano-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1h-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-urea (C23H18N6O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C(=NC3=C2C(=O)NC(=O)N3)NC(=O)NC4=CC=CC=C4)C#N)OC

InChI

InChI=1S/C23H18N6O5/c1-33-15-9-8-12(10-16(15)34-2)17-14(11-24)19(26-20-18(17)21(30)29-23(32)28-20)27-22(31)25-13-6-4-3-5-7-13/h3-10H,1-2H3,(H4,25,26,27,28,29,30,31,32)

InChIKey

AKOFMDAVQFEQNU-UHFFFAOYSA-N

Compound name

1-[6-cyano-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

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]+	459.14116	213.8
[M+Na]+	481.12310	222.8
[M-H]-	457.12660	215.6
[M+NH4]+	476.16770	215.5
[M+K]+	497.09704	215.0
[M+H-H2O]+	441.13114	195.2
[M+HCOO]-	503.13208	226.6
[M+CH3COO]-	517.14773	218.4
[M+Na-2H]-	479.10855	215.5
[M]+	458.13333	208.7
[M]-	458.13443	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14116

213.8

[M+Na]+

481.12310

222.8

[M-H]-

457.12660

215.6

[M+NH4]+

476.16770

215.5

[M+K]+

497.09704

215.0

[M+H-H2O]+

441.13114

195.2

[M+HCOO]-

503.13208

226.6

[M+CH3COO]-

517.14773

218.4

[M+Na-2H]-

479.10855

215.5

[M]+

458.13333

208.7

[M]-

458.13443

208.7

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

1-[6-cyano-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1h-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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