CID 3071357

1,3,5-triazine-2,4-diamine, 6-(4-(2h-1-benzopyran-3-ylmethyl)-1-piperazinyl)-n,n'-di-2-propenyl-, monomethanesulfonate

Structural Information

Molecular Formula
C23H29N7O
SMILES
C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=CC=CC=C4OC3)NCC=C
InChI
InChI=1S/C23H29N7O/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)30-13-11-29(12-14-30)16-18-15-19-7-5-6-8-20(19)31-17-18/h3-8,15H,1-2,9-14,16-17H2,(H2,24,25,26,27,28)
InChIKey
RGSIFFAINFRUFZ-UHFFFAOYSA-N
Compound name
6-[4-(2H-chromen-3-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

0
Patents

419.24335 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25063 207.8
[M+Na]+ 442.23257 211.6
[M-H]- 418.23607 210.3
[M+NH4]+ 437.27717 209.1
[M+K]+ 458.20651 203.6
[M+H-H2O]+ 402.24061 192.9
[M+HCOO]- 464.24155 218.8
[M+CH3COO]- 478.25720 212.4
[M+Na-2H]- 440.21802 211.1
[M]+ 419.24280 203.3
[M]- 419.24390 203.3
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.