CID 3071378

1-(2,4-bis-allylaminopyrimidin-6-yl)-4-((5-fluorochrom-3-ene-3-yl)methyl)piperazine fumarate

Structural Information

Molecular Formula
C24H29FN6O
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=C(C=CC=C4F)OC3
InChI
InChI=1S/C24H29FN6O/c1-3-8-26-22-15-23(29-24(28-22)27-9-4-2)31-12-10-30(11-13-31)16-18-14-19-20(25)6-5-7-21(19)32-17-18/h3-7,14-15H,1-2,8-13,16-17H2,(H2,26,27,28,29)
InChIKey
DLFNEVWHSMNQRC-UHFFFAOYSA-N
Compound name
6-[4-[(5-fluoro-2H-chromen-3-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.23868 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.24596 212.3
[M+Na]+ 459.22790 216.6
[M-H]- 435.23140 215.0
[M+NH4]+ 454.27250 214.6
[M+K]+ 475.20184 208.3
[M+H-H2O]+ 419.23594 197.1
[M+HCOO]- 481.23688 223.3
[M+CH3COO]- 495.25253 217.0
[M+Na-2H]- 457.21335 213.6
[M]+ 436.23813 207.1
[M]- 436.23923 207.1
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.