CID 6149596

Brn 5323174

Structural Information

Molecular Formula
C25H28Br3N5O2
SMILES
CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=C(C=C2)[N+](=O)[O-])/C=C/C3=C(C=C(C=C3Br)Br)Br
InChI
InChI=1S/C25H28Br3N5O2/c1-4-32(5-2)12-6-7-16(3)29-25-20-15-18(33(34)35)8-10-23(20)30-24(31-25)11-9-19-21(27)13-17(26)14-22(19)28/h8-11,13-16H,4-7,12H2,1-3H3,(H,29,30,31)/b11-9+
InChIKey
FBIHIRPVQTVMTK-PKNBQFBNSA-N
Compound name
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.9793 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.98658 206.8
[M+Na]+ 689.96852 209.2
[M-H]- 665.97202 212.0
[M+NH4]+ 685.01312 212.4
[M+K]+ 705.94246 191.1
[M+H-H2O]+ 649.97656 218.7
[M+HCOO]- 711.97750 213.5
[M+CH3COO]- 725.99315 253.9
[M+Na-2H]- 687.95397 207.0
[M]+ 666.97875 248.5
[M]- 666.97985 248.5
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.