CID 6075111

Brn 5324336

Structural Information

Molecular Formula
C25H26F5N5O2
SMILES
CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=C(C=C2)[N+](=O)[O-])/C=C/C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C25H26F5N5O2/c1-4-34(5-2)12-6-7-14(3)31-25-17-13-15(35(36)37)8-10-18(17)32-19(33-25)11-9-16-20(26)22(28)24(30)23(29)21(16)27/h8-11,13-14H,4-7,12H2,1-3H3,(H,31,32,33)/b11-9+
InChIKey
FYOITMUCKVAKHF-PKNBQFBNSA-N
Compound name
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.2007 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.20798 225.9
[M+Na]+ 546.18992 232.6
[M-H]- 522.19342 225.6
[M+NH4]+ 541.23452 229.8
[M+K]+ 562.16386 220.8
[M+H-H2O]+ 506.19796 214.4
[M+HCOO]- 568.19890 240.3
[M+CH3COO]- 582.21455 253.8
[M+Na-2H]- 544.17537 223.7
[M]+ 523.20015 223.1
[M]- 523.20125 223.1
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.