PubChemLite - 2-(n-methylanilino)ethyl 4-(2-chlorophenyl)-6-methyl-2-(2-pyridyl)-1,4-dihydropyrimidine-5-carboxylate (C26H25ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OCCN(C)C4=CC=CC=C4

InChI

InChI=1S/C26H25ClN4O2/c1-18-23(26(32)33-17-16-31(2)19-10-4-3-5-11-19)24(20-12-6-7-13-21(20)27)30-25(29-18)22-14-8-9-15-28-22/h3-15,24H,16-17H2,1-2H3,(H,29,30)

InChIKey

BOBDSUBJCTWQOL-UHFFFAOYSA-N

Compound name

2-(N-methylanilino)ethyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

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]+	461.17388	211.6
[M+Na]+	483.15582	217.0
[M-H]-	459.15932	219.2
[M+NH4]+	478.20042	215.2
[M+K]+	499.12976	209.1
[M+H-H2O]+	443.16386	197.8
[M+HCOO]-	505.16480	223.4
[M+CH3COO]-	519.18045	218.1
[M+Na-2H]-	481.14127	212.4
[M]+	460.16605	213.2
[M]-	460.16715	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17388

211.6

[M+Na]+

483.15582

217.0

[M-H]-

459.15932

219.2

[M+NH4]+

478.20042

215.2

[M+K]+

499.12976

209.1

[M+H-H2O]+

443.16386

197.8

[M+HCOO]-

505.16480

223.4

[M+CH3COO]-

519.18045

218.1

[M+Na-2H]-

481.14127

212.4

[M]+

460.16605

213.2

[M]-

460.16715

213.2

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

2-(n-methylanilino)ethyl 4-(2-chlorophenyl)-6-methyl-2-(2-pyridyl)-1,4-dihydropyrimidine-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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