PubChemLite - 1-[6-cyano-5-(2,4-dimethoxyphenyl)-2,4-dioxo-1h-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea (C23H18N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H18N6O4S/c1-32-13-8-9-14(16(10-13)33-2)17-15(11-24)19(26-20-18(17)21(30)29-22(31)27-20)28-23(34)25-12-6-4-3-5-7-12/h3-10H,1-2H3,(H4,25,26,27,28,29,30,31,34)

InChIKey

DKNCCDKCAFYLRI-UHFFFAOYSA-N

Compound name

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

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]+	475.11830	219.3
[M+Na]+	497.10024	228.9
[M-H]-	473.10374	221.5
[M+NH4]+	492.14484	221.4
[M+K]+	513.07418	219.9
[M+H-H2O]+	457.10828	202.1
[M+HCOO]-	519.10922	227.8
[M+CH3COO]-	533.12487	223.6
[M+Na-2H]-	495.08569	219.9
[M]+	474.11047	215.3
[M]-	474.11157	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.11830

219.3

[M+Na]+

497.10024

228.9

[M-H]-

473.10374

221.5

[M+NH4]+

492.14484

221.4

[M+K]+

513.07418

219.9

[M+H-H2O]+

457.10828

202.1

[M+HCOO]-

519.10922

227.8

[M+CH3COO]-

533.12487

223.6

[M+Na-2H]-

495.08569

219.9

[M]+

474.11047

215.3

[M]-

474.11157

215.3

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-(2,4-dimethoxyphenyl)-2,4-dioxo-1h-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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