CID 71152

Rofelodine

Structural Information

Molecular Formula
C13H14N2O
SMILES
C1CN=C2CC(CN2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
JFKIAPMUYQUVHX-UHFFFAOYSA-N
Compound name
7-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

214.11061 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.117886 147.5
[M+Na]+ 237.099828 155.0
[M-H]- 213.103334 152.0
[M+NH4]+ 232.144433 166.0
[M+K]+ 253.073768 150.9
[M+H-H2O]+ 197.107870 139.0
[M+HCOO]- 259.108811 166.3
[M+CH3COO]- 273.124461 159.6
[M+Na-2H]- 235.085276 151.8
[M]+ 214.11006142 144.0
[M]- 214.11115858 144.0
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