69258-64-6 (C23H28ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=CC(=C2)Cl)/C=C/C3=CC=C(O3)[N+](=O)[O-]

InChI

InChI=1S/C23H28ClN5O3/c1-4-28(5-2)14-6-7-16(3)25-23-19-11-8-17(24)15-20(19)26-21(27-23)12-9-18-10-13-22(32-18)29(30)31/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,27)/b12-9+

InChIKey

QVACEKKZQPICRE-FMIVXFBMSA-N

Compound name

4-N-[7-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-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]+	458.195356	215.7
[M+Na]+	480.177298	220.3
[M-H]-	456.180804	222.1
[M+NH4]+	475.221903	222.9
[M+K]+	496.151238	211.4
[M+H-H2O]+	440.185340	209.6
[M+HCOO]-	502.186281	233.1
[M+CH3COO]-	516.201931	235.3
[M+Na-2H]-	478.162746	218.5
[M]+	457.18753142	222.1
[M]-	457.18862858	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.195356

215.7

[M+Na]+

480.177298

220.3

[M-H]-

456.180804

222.1

[M+NH4]+

475.221903

222.9

[M+K]+

496.151238

211.4

[M+H-H2O]+

440.185340

209.6

[M+HCOO]-

502.186281

233.1

[M+CH3COO]-

516.201931

235.3

[M+Na-2H]-

478.162746

218.5

[M]+

457.18753142

222.1

[M]-

457.18862858

222.1

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

69258-64-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe