CID 3071370

2,4-pyrimidinediamine, 6-(4-(2h-1-benzopyran-3-ylmethyl)-1-piperazinyl)-n,n'-di-2-propenyl-

Structural Information

Molecular Formula
C24H30N6O
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=CC=CC=C4OC3
InChI
InChI=1S/C24H30N6O/c1-3-9-25-22-16-23(28-24(27-22)26-10-4-2)30-13-11-29(12-14-30)17-19-15-20-7-5-6-8-21(20)31-18-19/h3-8,15-16H,1-2,9-14,17-18H2,(H2,25,26,27,28)
InChIKey
FGOLCJLHGVXEJQ-UHFFFAOYSA-N
Compound name
6-[4-(2H-chromen-3-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

0
Patents

418.2481 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.25538 207.1
[M+Na]+ 441.23732 210.4
[M-H]- 417.24082 210.8
[M+NH4]+ 436.28192 209.9
[M+K]+ 457.21126 202.7
[M+H-H2O]+ 401.24536 192.8
[M+HCOO]- 463.24630 219.2
[M+CH3COO]- 477.26195 212.2
[M+Na-2H]- 439.22277 210.0
[M]+ 418.24755 202.5
[M]- 418.24865 202.5
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

No patent data available for this compound.