CID 3071355

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

Structural Information

Molecular Formula
C22H27N7O
SMILES
C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=CC=CC=C4O3)NCC=C
InChI
InChI=1S/C22H27N7O/c1-3-9-23-20-25-21(24-10-4-2)27-22(26-20)29-13-11-28(12-14-29)16-18-15-17-7-5-6-8-19(17)30-18/h3-8,15H,1-2,9-14,16H2,(H2,23,24,25,26,27)
InChIKey
WJHIOLCCKAPEAS-UHFFFAOYSA-N
Compound name
6-[4-(1-benzofuran-2-ylmethyl)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

2
Patents

405.22772 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.23500 200.9
[M+Na]+ 428.21694 207.0
[M-H]- 404.22044 205.0
[M+NH4]+ 423.26154 205.1
[M+K]+ 444.19088 199.3
[M+H-H2O]+ 388.22498 187.4
[M+HCOO]- 450.22592 216.1
[M+CH3COO]- 464.24157 207.6
[M+Na-2H]- 426.20239 203.7
[M]+ 405.22717 200.0
[M]- 405.22827 200.0
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

patents stripe