PubChemLite - 57942-32-2 (C25H30Cl2N4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30Cl2N4/c1-4-31(5-2)16-8-9-18(3)28-25-21-14-13-20(26)17-23(21)29-24(30-25)15-12-19-10-6-7-11-22(19)27/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,28,29,30)/b15-12+

InChIKey

GBQQMZXOLGTRKW-NTCAYCPXSA-N

Compound name

4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)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]+	457.19203	213.5
[M+Na]+	479.17397	219.7
[M-H]-	455.17747	217.5
[M+NH4]+	474.21857	222.1
[M+K]+	495.14791	210.9
[M+H-H2O]+	439.18201	202.7
[M+HCOO]-	501.18295	223.0
[M+CH3COO]-	515.19860	241.7
[M+Na-2H]-	477.15942	213.7
[M]+	456.18420	219.7
[M]-	456.18530	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19203

213.5

[M+Na]+

479.17397

219.7

[M-H]-

455.17747

217.5

[M+NH4]+

474.21857

222.1

[M+K]+

495.14791

210.9

[M+H-H2O]+

439.18201

202.7

[M+HCOO]-

501.18295

223.0

[M+CH3COO]-

515.19860

241.7

[M+Na-2H]-

477.15942

213.7

[M]+

456.18420

219.7

[M]-

456.18530

219.7

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

57942-32-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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