CID 15868916

68612-94-2

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CC1=CC(=O)N(C(=C1C#N)O)CCCOC(C)C
InChI
InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3
InChIKey
PTPMVSMJQWEBHQ-UHFFFAOYSA-N
Compound name
2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

250.13174 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 153.4
[M+Na]+ 273.12096 163.6
[M-H]- 249.12446 154.5
[M+NH4]+ 268.16556 167.7
[M+K]+ 289.09490 161.1
[M+H-H2O]+ 233.12900 140.4
[M+HCOO]- 295.12994 170.3
[M+CH3COO]- 309.14559 206.3
[M+Na-2H]- 271.10641 155.1
[M]+ 250.13119 152.2
[M]- 250.13229 152.2
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