PubChemLite - Sodium;1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate (C22H21ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H21ClN4O4/c23-15-2-3-17-16(10-15)20(24-11-13-1-4-18-19(9-13)31-12-30-18)26-22(25-17)27-7-5-14(6-8-27)21(28)29/h1-4,9-10,14H,5-8,11-12H2,(H,28,29)(H,24,25,26)

InChIKey

QUUJQFQTLSFCKW-UHFFFAOYSA-N

Compound name

1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid

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]+	441.13240	203.7
[M+Na]+	463.11434	217.9
[M+NH4]+	458.15894	210.1
[M+K]+	479.08828	213.0
[M-H]-	439.11784	210.9
[M+Na-2H]-	461.09979	207.8
[M]+	440.12457	208.0
[M]-	440.12567	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.13240

203.7

[M+Na]+

463.11434

217.9

[M+NH4]+

458.15894

210.1

[M+K]+

479.08828

213.0

[M-H]-

439.11784

210.9

[M+Na-2H]-

461.09979

207.8

[M]+

440.12457

208.0

[M]-

440.12567

208.0

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

Sodium;1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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