CID 5886784

Brn 0771265

Structural Information

Molecular Formula
C25H31N5O2
SMILES
CCN(CC)CCCC(C)NC1=NC(=NC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C25H31N5O2/c1-4-29(5-2)18-8-9-19(3)26-25-22-10-6-7-11-23(22)27-24(28-25)17-14-20-12-15-21(16-13-20)30(31)32/h6-7,10-17,19H,4-5,8-9,18H2,1-3H3,(H,26,27,28)/b17-14+
InChIKey
HLDAAZXIAIYZKC-SAPNQHFASA-N
Compound name
1-N,1-N-diethyl-4-N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.24777 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.25505 207.9
[M+Na]+ 456.23699 209.7
[M-H]- 432.24049 212.7
[M+NH4]+ 451.28159 214.3
[M+K]+ 472.21093 200.2
[M+H-H2O]+ 416.24503 200.2
[M+HCOO]- 478.24597 228.0
[M+CH3COO]- 492.26162 234.8
[M+Na-2H]- 454.22244 212.4
[M]+ 433.24722 208.4
[M]- 433.24832 208.4
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.