Doxazosin (C23H25N5O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC

InChI

InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)

InChIKey

RUZYUOTYCVRMRZ-UHFFFAOYSA-N

Compound name

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

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]+	452.192856	212.3
[M+Na]+	474.174798	217.6
[M-H]-	450.178304	218.1
[M+NH4]+	469.219403	213.2
[M+K]+	490.148738	214.8
[M+H-H2O]+	434.182840	197.9
[M+HCOO]-	496.183781	219.5
[M+CH3COO]-	510.199431	217.8
[M+Na-2H]-	472.160246	213.6
[M]+	451.18503142	211.3
[M]-	451.18612858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.192856

212.3

[M+Na]+

474.174798

217.6

[M-H]-

450.178304

218.1

[M+NH4]+

469.219403

213.2

[M+K]+

490.148738

214.8

[M+H-H2O]+

434.182840

197.9

[M+HCOO]-

496.183781

219.5

[M+CH3COO]-

510.199431

217.8

[M+Na-2H]-

472.160246

213.6

[M]+

451.18503142

211.3

[M]-

451.18612858

211.3

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

Doxazosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe