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
1
Annotation Hits

0
References

44
Patents

214.11061 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 147.5
[M+Na]+ 237.09983 155.0
[M-H]- 213.10333 152.0
[M+NH4]+ 232.14443 166.0
[M+K]+ 253.07377 150.9
[M+H-H2O]+ 197.10787 139.0
[M+HCOO]- 259.10881 166.3
[M+CH3COO]- 273.12446 159.6
[M+Na-2H]- 235.08528 151.8
[M]+ 214.11006 144.0
[M]- 214.11116 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