PubChemLite - Brn 0771270 (C26H33ClN4O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=C(C=C2)OC)/C=C/C3=CC=CC=C3Cl

InChI

InChI=1S/C26H33ClN4O/c1-5-31(6-2)17-9-10-19(3)28-26-22-18-21(32-4)14-15-24(22)29-25(30-26)16-13-20-11-7-8-12-23(20)27/h7-8,11-16,18-19H,5-6,9-10,17H2,1-4H3,(H,28,29,30)/b16-13+

InChIKey

CINGQGABNMXXMI-DTQAZKPQSA-N

Compound name

4-N-[2-[(E)-2-(2-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

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]+	453.24156	215.7
[M+Na]+	475.22350	220.9
[M-H]-	451.22700	220.5
[M+NH4]+	470.26810	223.8
[M+K]+	491.19744	213.6
[M+H-H2O]+	435.23154	204.1
[M+HCOO]-	497.23248	230.1
[M+CH3COO]-	511.24813	243.1
[M+Na-2H]-	473.20895	216.3
[M]+	452.23373	222.2
[M]-	452.23483	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.24156

215.7

[M+Na]+

475.22350

220.9

[M-H]-

451.22700

220.5

[M+NH4]+

470.26810

223.8

[M+K]+

491.19744

213.6

[M+H-H2O]+

435.23154

204.1

[M+HCOO]-

497.23248

230.1

[M+CH3COO]-

511.24813

243.1

[M+Na-2H]-

473.20895

216.3

[M]+

452.23373

222.2

[M]-

452.23483

222.2

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

Brn 0771270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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