CID 171499422

Vvd-130037

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

0
Patents

344.104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11128 183.3
[M+Na]+ 367.09322 190.6
[M-H]- 343.09672 188.6
[M+NH4]+ 362.13782 190.9
[M+K]+ 383.06716 184.7
[M+H-H2O]+ 327.10126 172.1
[M+HCOO]- 389.10220 194.0
[M+CH3COO]- 403.11785 191.9
[M+Na-2H]- 365.07867 184.4
[M]+ 344.10345 181.3
[M]- 344.10455 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

No patent data available for this compound.