PubChemLite - Lkdopjvzjrkztp-uhfffaoysa-n (C22H27Cl2N7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)N4CCC(CC4)N5CCCCC5

InChI

InChI=1S/C22H27Cl2N7/c1-14-11-20(31-9-5-15(6-10-31)30-7-3-2-4-8-30)28-21(25-14)29-22-26-18-12-16(23)17(24)13-19(18)27-22/h11-13,15H,2-10H2,1H3,(H2,25,26,27,28,29)

InChIKey

LKDOPJVZJRKZTP-UHFFFAOYSA-N

Compound name

5,6-dichloro-N-[4-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]-1H-benzimidazol-2-amine

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]+	460.17778	209.8
[M+Na]+	482.15972	216.3
[M-H]-	458.16322	212.1
[M+NH4]+	477.20432	212.6
[M+K]+	498.13366	206.0
[M+H-H2O]+	442.16776	194.7
[M+HCOO]-	504.16870	208.5
[M+CH3COO]-	518.18435	214.0
[M+Na-2H]-	480.14517	207.2
[M]+	459.16995	205.1
[M]-	459.17105	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17778

209.8

[M+Na]+

482.15972

216.3

[M-H]-

458.16322

212.1

[M+NH4]+

477.20432

212.6

[M+K]+

498.13366

206.0

[M+H-H2O]+

442.16776

194.7

[M+HCOO]-

504.16870

208.5

[M+CH3COO]-

518.18435

214.0

[M+Na-2H]-

480.14517

207.2

[M]+

459.16995

205.1

[M]-

459.17105

205.1

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

Lkdopjvzjrkztp-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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