PubChemLite - 1433849-77-4 (C19H24BrN5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)Br)C4COC4

InChI

InChI=1S/C19H24BrN5O2/c1-13-9-24(16-11-27-12-16)5-6-25(13)15-3-4-18(21-8-15)22-17-7-14(20)10-23(2)19(17)26/h3-4,7-8,10,13,16H,5-6,9,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1

InChIKey

VGRKPWHLVRPNAO-ZDUSSCGKSA-N

Compound name

5-bromo-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]pyridin-2-one

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]+	434.11861	187.3
[M+Na]+	456.10055	195.0
[M-H]-	432.10405	196.2
[M+NH4]+	451.14515	188.3
[M+K]+	472.07449	186.7
[M+H-H2O]+	416.10859	176.5
[M+HCOO]-	478.10953	198.4
[M+CH3COO]-	492.12518	196.4
[M+Na-2H]-	454.08600	189.5
[M]+	433.11078	210.6
[M]-	433.11188	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.11861

187.3

[M+Na]+

456.10055

195.0

[M-H]-

432.10405

196.2

[M+NH4]+

451.14515

188.3

[M+K]+

472.07449

186.7

[M+H-H2O]+

416.10859

176.5

[M+HCOO]-

478.10953

198.4

[M+CH3COO]-

492.12518

196.4

[M+Na-2H]-

454.08600

189.5

[M]+

433.11078

210.6

[M]-

433.11188

210.6

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

1433849-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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