CID 171499422

3034880-93-5

Structural Information

Molecular Formula
C17H17ClN4O2
SMILES
C=CC(=O)N1CCOC[C@H]1C2=CC(=CC(=C2)C3=NC=CC(=N3)N)Cl
InChI
InChI=1S/C17H17ClN4O2/c1-2-16(23)22-5-6-24-10-14(22)11-7-12(9-13(18)8-11)17-20-4-3-15(19)21-17/h2-4,7-9,14H,1,5-6,10H2,(H2,19,20,21)/t14-/m0/s1
InChIKey
IRLNMPCPLJZIGO-AWEZNQCLSA-N
Compound name
1-[(3R)-3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

344.104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.111276 183.3
[M+Na]+ 367.093218 190.6
[M-H]- 343.096724 188.6
[M+NH4]+ 362.137823 190.9
[M+K]+ 383.067158 184.7
[M+H-H2O]+ 327.101260 172.1
[M+HCOO]- 389.102201 194.0
[M+CH3COO]- 403.117851 191.9
[M+Na-2H]- 365.078666 184.4
[M]+ 344.10345142 181.3
[M]- 344.10454858 181.3
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

patents stripe