PubChemLite - 3069891-91-1 (C21H22Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N=C1)C(C)(C)C(=O)NCC2=CC(=C(C(=C2)Cl)C3CCC(=O)NC3=O)Cl

InChI

InChI=1S/C21H22Cl2N4O3/c1-11-8-24-19(25-9-11)21(2,3)20(30)26-10-12-6-14(22)17(15(23)7-12)13-4-5-16(28)27-18(13)29/h6-9,13H,4-5,10H2,1-3H3,(H,26,30)(H,27,28,29)

InChIKey

VKROEWYACWPSOG-UHFFFAOYSA-N

Compound name

N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methyl-2-(5-methylpyrimidin-2-yl)propanamide

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]+	449.11418	205.0
[M+Na]+	471.09612	212.3
[M-H]-	447.09962	208.7
[M+NH4]+	466.14072	210.4
[M+K]+	487.07006	204.6
[M+H-H2O]+	431.10416	195.1
[M+HCOO]-	493.10510	208.3
[M+CH3COO]-	507.12075	230.0
[M+Na-2H]-	469.08157	203.7
[M]+	448.10635	205.5
[M]-	448.10745	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.11418

205.0

[M+Na]+

471.09612

212.3

[M-H]-

447.09962

208.7

[M+NH4]+

466.14072

210.4

[M+K]+

487.07006

204.6

[M+H-H2O]+

431.10416

195.1

[M+HCOO]-

493.10510

208.3

[M+CH3COO]-

507.12075

230.0

[M+Na-2H]-

469.08157

203.7

[M]+

448.10635

205.5

[M]-

448.10745

205.5

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

3069891-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe