CID 5907231

Brn 5323173

Structural Information

Molecular Formula
C25H28Cl3N5O2
SMILES
CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=C(C=C2)[N+](=O)[O-])/C=C/C3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C25H28Cl3N5O2/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
SFSURYKWLUDZIH-PKNBQFBNSA-N
Compound name
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.13086 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13814 229.0
[M+Na]+ 558.12008 233.4
[M-H]- 534.12358 231.6
[M+NH4]+ 553.16468 233.6
[M+K]+ 574.09402 222.4
[M+H-H2O]+ 518.12812 223.7
[M+HCOO]- 580.12906 233.8
[M+CH3COO]- 594.14471 248.5
[M+Na-2H]- 556.10553 228.3
[M]+ 535.13031 234.9
[M]- 535.13141 234.9
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.