PubChemLite - Qomgdtlgzdnsbt-uhfffaoysa-n (C21H27Cl2N7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)NC4CCCN(C4)CC(C)C

InChI

InChI=1S/C21H27Cl2N7/c1-12(2)10-30-6-4-5-14(11-30)25-19-7-13(3)24-20(28-19)29-21-26-17-8-15(22)16(23)9-18(17)27-21/h7-9,12,14H,4-6,10-11H2,1-3H3,(H3,24,25,26,27,28,29)

InChIKey

QOMGDTLGZDNSBT-UHFFFAOYSA-N

Compound name

2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-6-methyl-4-N-[1-(2-methylpropyl)piperidin-3-yl]pyrimidine-2,4-diamine

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]+	448.17778	206.6
[M+Na]+	470.15972	214.3
[M-H]-	446.16322	208.5
[M+NH4]+	465.20432	212.0
[M+K]+	486.13366	204.9
[M+H-H2O]+	430.16776	194.4
[M+HCOO]-	492.16870	210.4
[M+CH3COO]-	506.18435	212.4
[M+Na-2H]-	468.14517	205.6
[M]+	447.16995	206.9
[M]-	447.17105	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.17778

206.6

[M+Na]+

470.15972

214.3

[M-H]-

446.16322

208.5

[M+NH4]+

465.20432

212.0

[M+K]+

486.13366

204.9

[M+H-H2O]+

430.16776

194.4

[M+HCOO]-

492.16870

210.4

[M+CH3COO]-

506.18435

212.4

[M+Na-2H]-

468.14517

205.6

[M]+

447.16995

206.9

[M]-

447.17105

206.9

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

Qomgdtlgzdnsbt-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe