CID 135541358

Chembl228344

Structural Information

Molecular Formula
C19H21N3O3
SMILES
C1COCCN1C(=O)/C(=C/C2=NC=NC(=C2)CCC3=CC=CC=C3)/O
InChI
InChI=1S/C19H21N3O3/c23-18(19(24)22-8-10-25-11-9-22)13-17-12-16(20-14-21-17)7-6-15-4-2-1-3-5-15/h1-5,12-14,23H,6-11H2/b18-13-
InChIKey
CCQJSMBKJDDCDB-AQTBWJFISA-N
Compound name
(Z)-2-hydroxy-1-morpholin-4-yl-3-[6-(2-phenylethyl)pyrimidin-4-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

339.1583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16558 182.1
[M+Na]+ 362.14752 185.1
[M-H]- 338.15102 185.5
[M+NH4]+ 357.19212 187.9
[M+K]+ 378.12146 181.0
[M+H-H2O]+ 322.15556 170.3
[M+HCOO]- 384.15650 194.2
[M+CH3COO]- 398.17215 206.1
[M+Na-2H]- 360.13297 184.1
[M]+ 339.15775 177.9
[M]- 339.15885 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe