CID 40632

Pirfenidone

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

CC1=CN(C(=O)C=C1)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

ISWRGOKTTBVCFA-UHFFFAOYSA-N

Compound name

5-methyl-1-phenylpyridin-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1375
References: 23788
Patents: 185.08406 Da
Monoisotopic Mass: 1.9
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]+	186.09134	136.9
[M+Na]+	208.07328	146.7
[M-H]-	184.07678	143.0
[M+NH4]+	203.11788	155.6
[M+K]+	224.04722	143.0
[M+H-H2O]+	168.08132	129.5
[M+HCOO]-	230.08226	161.2
[M+CH3COO]-	244.09791	182.2
[M+Na-2H]-	206.05873	144.9
[M]+	185.08351	137.4
[M]-	185.08461	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe