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: 33
Patents: 214.11061 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.11789	148.5
[M+Na]+	237.09983	161.8
[M+NH4]+	232.14443	157.7
[M+K]+	253.07377	155.9
[M-H]-	213.10333	152.0
[M+Na-2H]-	235.08528	155.4
[M]+	214.11006	151.3
[M]-	214.11116	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe