PubChemLite - Vufb-9507 (C25H30ClN4O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=NC3=C(C=C(C=C3)Cl)C(=[N+]2O)C4=CC5=C(CCCCC5)C=C4

InChI

InChI=1S/C25H30ClN4O/c1-28-11-13-29(14-12-28)17-24-27-23-10-9-21(26)16-22(23)25(30(24)31)20-8-7-18-5-3-2-4-6-19(18)15-20/h7-10,15-16,31H,2-6,11-14,17H2,1H3/q+1

InChIKey

SARZUOGYYWQFRW-UHFFFAOYSA-N

Compound name

6-chloro-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)quinazolin-3-ium

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]+	438.21810	214.3
[M+Na]+	460.20004	220.2
[M-H]-	436.20354	218.4
[M+NH4]+	455.24464	219.4
[M+K]+	476.17398	210.2
[M+H-H2O]+	420.20808	202.5
[M+HCOO]-	482.20902	216.8
[M+CH3COO]-	496.22467	218.9
[M+Na-2H]-	458.18549	215.9
[M]+	437.21027	206.7
[M]-	437.21137	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.21810

214.3

[M+Na]+

460.20004

220.2

[M-H]-

436.20354

218.4

[M+NH4]+

455.24464

219.4

[M+K]+

476.17398

210.2

[M+H-H2O]+

420.20808

202.5

[M+HCOO]-

482.20902

216.8

[M+CH3COO]-

496.22467

218.9

[M+Na-2H]-

458.18549

215.9

[M]+

437.21027

206.7

[M]-

437.21137

206.7

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

Vufb-9507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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