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]+ 419.171376 200.7
[M+Na]+ 441.153318 205.8
[M-H]- 417.156824 211.5
[M+NH4]+ 436.197923 203.8
[M+K]+ 457.127258 203.7
[M+H-H2O]+ 401.161360 188.4
[M+HCOO]- 463.162301 213.0
[M+CH3COO]- 477.177951 208.3
[M+Na-2H]- 439.138766 201.8
[M]+ 418.16355142 199.6
[M]- 418.16464858 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.