CID 113347

27074-03-9

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

CC1=CC(=O)N(C(=C1C#N)O)C

InChI

InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,12H,1-2H3

InChIKey

PJKGLFXXEKCAIE-UHFFFAOYSA-N

Compound name

2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 475
Patents: 164.05858 Da
Monoisotopic Mass: 0.1
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]+	165.065856	130.5
[M+Na]+	187.047798	143.0
[M-H]-	163.051304	132.4
[M+NH4]+	182.092403	148.1
[M+K]+	203.021738	140.6
[M+H-H2O]+	147.055840	118.5
[M+HCOO]-	209.056781	149.6
[M+CH3COO]-	223.072431	190.1
[M+Na-2H]-	185.033246	135.6
[M]+	164.05803142	127.0
[M]-	164.05912858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe