CID 3071369

1-(2,4-bis-allylaminopyrimidin-6-yl)-4-(benzofuran-2-ylmethyl)piperazine fumarate

Structural Information

Molecular Formula
C23H28N6O
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=CC=CC=C4O3
InChI
InChI=1S/C23H28N6O/c1-3-9-24-21-16-22(27-23(26-21)25-10-4-2)29-13-11-28(12-14-29)17-19-15-18-7-5-6-8-20(18)30-19/h3-8,15-16H,1-2,9-14,17H2,(H2,24,25,26,27)
InChIKey
ACORIXWZGIKKIU-UHFFFAOYSA-N
Compound name
6-[4-(1-benzofuran-2-ylmethyl)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

2
Patents

404.23245 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23973 201.1
[M+Na]+ 427.22167 214.2
[M+NH4]+ 422.26627 206.6
[M+K]+ 443.19561 207.6
[M-H]- 403.22517 207.2
[M+Na-2H]- 425.20712 207.5
[M]+ 404.23190 204.5
[M]- 404.23300 204.5
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

patents stripe