CID 3071361

1,3,5-triazine-2,4-diamine, 6-(4-((5-fluoro-2h-1-benzopyran-3-yl)methyl)-1-piperazinyl)-n,n'-di-2-propenyl-

Structural Information

Molecular Formula
C23H28FN7O
SMILES
C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=C(C=CC=C4F)OC3)NCC=C
InChI
InChI=1S/C23H28FN7O/c1-3-8-25-21-27-22(26-9-4-2)29-23(28-21)31-12-10-30(11-13-31)15-17-14-18-19(24)6-5-7-20(18)32-16-17/h3-7,14H,1-2,8-13,15-16H2,(H2,25,26,27,28,29)
InChIKey
XDPNKTJMZHWNJZ-UHFFFAOYSA-N
Compound name
6-[4-[(5-fluoro-2H-chromen-3-yl)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

437.23395 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.24123 213.0
[M+Na]+ 460.22317 217.8
[M-H]- 436.22667 214.6
[M+NH4]+ 455.26777 213.8
[M+K]+ 476.19711 209.2
[M+H-H2O]+ 420.23121 197.3
[M+HCOO]- 482.23215 222.9
[M+CH3COO]- 496.24780 217.3
[M+Na-2H]- 458.20862 214.8
[M]+ 437.23340 208.0
[M]- 437.23450 208.0
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.