PubChemLite - Carbamic acid, [3-(4-bromophenyl)-8-[[3-(diethylamino)propyl]methylamino]pyrido[2,3-b]pyrazin-6-yl]-, ethyl ester (C24H31BrN6O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCN(C)C1=CC(=NC2=NC(=CN=C12)C3=CC=C(C=C3)Br)NC(=O)OCC

InChI

InChI=1S/C24H31BrN6O2/c1-5-31(6-2)14-8-13-30(4)20-15-21(29-24(32)33-7-3)28-23-22(20)26-16-19(27-23)17-9-11-18(25)12-10-17/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,27,28,29,32)

InChIKey

XNQDJYCLNIMRNA-UHFFFAOYSA-N

Compound name

ethyl N-[3-(4-bromophenyl)-8-[3-(diethylamino)propyl-methylamino]pyrido[2,3-b]pyrazin-6-yl]carbamate

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]+	515.17648	214.5
[M+Na]+	537.15842	220.8
[M-H]-	513.16192	221.9
[M+NH4]+	532.20302	222.0
[M+K]+	553.13236	209.2
[M+H-H2O]+	497.16646	207.6
[M+HCOO]-	559.16740	231.9
[M+CH3COO]-	573.18305	251.6
[M+Na-2H]-	535.14387	218.0
[M]+	514.16865	238.0
[M]-	514.16975	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17648

214.5

[M+Na]+

537.15842

220.8

[M-H]-

513.16192

221.9

[M+NH4]+

532.20302

222.0

[M+K]+

553.13236

209.2

[M+H-H2O]+

497.16646

207.6

[M+HCOO]-

559.16740

231.9

[M+CH3COO]-

573.18305

251.6

[M+Na-2H]-

535.14387

218.0

[M]+

514.16865

238.0

[M]-

514.16975

238.0

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

Carbamic acid, [3-(4-bromophenyl)-8-[[3-(diethylamino)propyl]methylamino]pyrido[2,3-b]pyrazin-6-yl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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