PubChemLite - Brn 5320159 (C25H28Br3ClN4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=CC(=C2)Cl)/C=C/C3=C(C=C(C=C3Br)Br)Br

InChI

InChI=1S/C25H28Br3ClN4/c1-4-33(5-2)12-6-7-16(3)30-25-20-9-8-18(29)15-23(20)31-24(32-25)11-10-19-21(27)13-17(26)14-22(19)28/h8-11,13-16H,4-7,12H2,1-3H3,(H,30,31,32)/b11-10+

InChIKey

FGOQXYKHHNDDRL-ZHACJKMWSA-N

Compound name

4-N-[7-chloro-2-[(E)-2-(2,4,6-tribromophenyl)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]+	656.96254	196.2
[M+Na]+	678.94448	201.4
[M-H]-	654.94798	201.8
[M+NH4]+	673.98908	203.7
[M+K]+	694.91842	184.3
[M+H-H2O]+	638.95252	207.8
[M+HCOO]-	700.95346	200.4
[M+CH3COO]-	714.96911	255.0
[M+Na-2H]-	676.92993	196.3
[M]+	655.95471	239.0
[M]-	655.95581	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.96254

196.2

[M+Na]+

678.94448

201.4

[M-H]-

654.94798

201.8

[M+NH4]+

673.98908

203.7

[M+K]+

694.91842

184.3

[M+H-H2O]+

638.95252

207.8

[M+HCOO]-

700.95346

200.4

[M+CH3COO]-

714.96911

255.0

[M+Na-2H]-

676.92993

196.3

[M]+

655.95471

239.0

[M]-

655.95581

239.0

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

Brn 5320159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe