PubChemLite - 69258-56-6 (C25H29Br2ClN4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29Br2ClN4/c1-4-32(5-2)14-6-7-17(3)29-25-21-12-11-20(28)16-23(21)30-24(31-25)13-9-18-8-10-19(26)15-22(18)27/h8-13,15-17H,4-7,14H2,1-3H3,(H,29,30,31)/b13-9+

InChIKey

TVHDODZRGVWAPS-UKTHLTGXSA-N

Compound name

4-N-[7-chloro-2-[(E)-2-(2,4-dibromophenyl)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]+	579.05202	207.5
[M+Na]+	601.03396	215.2
[M-H]-	577.03746	214.7
[M+NH4]+	596.07856	217.0
[M+K]+	617.00790	196.6
[M+H-H2O]+	561.04200	211.4
[M+HCOO]-	623.04294	215.8
[M+CH3COO]-	637.05859	250.7
[M+Na-2H]-	599.01941	208.9
[M]+	578.04419	244.8
[M]-	578.04529	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.05202

207.5

[M+Na]+

601.03396

215.2

[M-H]-

577.03746

214.7

[M+NH4]+

596.07856

217.0

[M+K]+

617.00790

196.6

[M+H-H2O]+

561.04200

211.4

[M+HCOO]-

623.04294

215.8

[M+CH3COO]-

637.05859

250.7

[M+Na-2H]-

599.01941

208.9

[M]+

578.04419

244.8

[M]-

578.04529

244.8

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

69258-56-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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