CID 5875024

Brn 5185153

Structural Information

Molecular Formula
C25H30Br3N5
SMILES
CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=C(C=C2)N)/C=C/C3=C(C=C(C=C3Br)Br)Br
InChI
InChI=1S/C25H30Br3N5/c1-4-33(5-2)12-6-7-16(3)30-25-20-15-18(29)8-10-23(20)31-24(32-25)11-9-19-21(27)13-17(26)14-22(19)28/h8-11,13-16H,4-7,12,29H2,1-3H3,(H,30,31,32)/b11-9+
InChIKey
MWIHQOMIUCPJLI-PKNBQFBNSA-N
Compound name
4-N-[5-(diethylamino)pentan-2-yl]-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazoline-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.0051 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.01238 195.0
[M+Na]+ 659.99432 198.2
[M-H]- 635.99782 199.9
[M+NH4]+ 655.03892 201.5
[M+K]+ 675.96826 181.6
[M+H-H2O]+ 620.00236 205.0
[M+HCOO]- 682.00330 201.6
[M+CH3COO]- 696.01895 255.8
[M+Na-2H]- 657.97977 194.7
[M]+ 637.00455 235.3
[M]- 637.00565 235.3
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.