CID 2765476

5-acetyl-2-hydroxy-6-methylnicotinonitrile

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=C(C=C(C(=O)N1)C#N)C(=O)C
InChI
InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKey
BPHCKZKXAHIRPD-UHFFFAOYSA-N
Compound name
5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70
Patents

176.05858 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 135.8
[M+Na]+ 199.04780 147.2
[M-H]- 175.05130 137.3
[M+NH4]+ 194.09240 152.5
[M+K]+ 215.02174 144.3
[M+H-H2O]+ 159.05584 123.5
[M+HCOO]- 221.05678 153.9
[M+CH3COO]- 235.07243 191.7
[M+Na-2H]- 197.03325 139.8
[M]+ 176.05803 131.1
[M]- 176.05913 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe