CID 3071365

1-(4,6-bis-allylamino-s-triazin-2-yl)-4-((benzofuran-2-yl)p-fluorophenylmethyl)piperazine

Structural Information

Molecular Formula
C28H30FN7O
SMILES
C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC5=CC=CC=C5O4)NCC=C
InChI
InChI=1S/C28H30FN7O/c1-3-13-30-26-32-27(31-14-4-2)34-28(33-26)36-17-15-35(16-18-36)25(20-9-11-22(29)12-10-20)24-19-21-7-5-6-8-23(21)37-24/h3-12,19,25H,1-2,13-18H2,(H2,30,31,32,33,34)
InChIKey
MSSNOROFTYCIAI-UHFFFAOYSA-N
Compound name
6-[4-[1-benzofuran-2-yl-(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.24957 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.25685 223.3
[M+Na]+ 522.23879 228.3
[M-H]- 498.24229 229.0
[M+NH4]+ 517.28339 223.0
[M+K]+ 538.21273 218.9
[M+H-H2O]+ 482.24683 207.4
[M+HCOO]- 544.24777 235.3
[M+CH3COO]- 558.26342 227.7
[M+Na-2H]- 520.22424 223.0
[M]+ 499.24902 220.5
[M]- 499.25012 220.5
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.