CID 3043889

Morpholine, 4-(4-((2-(1,3-benzodioxol-5-yl)-6-methyl-4-pyrimidinyl)amino)benzoyl)-

Structural Information

Molecular Formula
C23H22N4O4
SMILES
CC1=CC(=NC(=N1)C2=CC3=C(C=C2)OCO3)NC4=CC=C(C=C4)C(=O)N5CCOCC5
InChI
InChI=1S/C23H22N4O4/c1-15-12-21(26-22(24-15)17-4-7-19-20(13-17)31-14-30-19)25-18-5-2-16(3-6-18)23(28)27-8-10-29-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26)
InChIKey
DQUDQQLMMCXBPF-UHFFFAOYSA-N
Compound name
[4-[[2-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1641 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17138 200.7
[M+Na]+ 441.15332 205.8
[M-H]- 417.15682 211.5
[M+NH4]+ 436.19792 203.8
[M+K]+ 457.12726 203.7
[M+H-H2O]+ 401.16136 188.4
[M+HCOO]- 463.16230 213.0
[M+CH3COO]- 477.17795 208.3
[M+Na-2H]- 439.13877 201.8
[M]+ 418.16355 199.6
[M]- 418.16465 199.6
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.