CID 3025483

Brn 0898639

Structural Information

Molecular Formula
C21H25BrN4
SMILES
CCN(CC)CCN(CC1=CC=C(C=C1)Br)C2=NC=NC3=CC=CC=C32
InChI
InChI=1S/C21H25BrN4/c1-3-25(4-2)13-14-26(15-17-9-11-18(22)12-10-17)21-19-7-5-6-8-20(19)23-16-24-21/h5-12,16H,3-4,13-15H2,1-2H3
InChIKey
WXSKYCBOEIMMSZ-UHFFFAOYSA-N
Compound name
N'-[(4-bromophenyl)methyl]-N,N-diethyl-N'-quinazolin-4-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.12625 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13353 192.0
[M+Na]+ 435.11547 199.5
[M-H]- 411.11897 200.5
[M+NH4]+ 430.16007 205.0
[M+K]+ 451.08941 187.5
[M+H-H2O]+ 395.12351 186.9
[M+HCOO]- 457.12445 211.3
[M+CH3COO]- 471.14010 231.3
[M+Na-2H]- 433.10092 198.3
[M]+ 412.12570 213.1
[M]- 412.12680 213.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.