CID 111488

68612-93-1

Structural Information

Molecular Formula
C15H14N2O2
SMILES
CC1=CC(=O)N(C(=C1C#N)O)CCC2=CC=CC=C2
InChI
InChI=1S/C15H14N2O2/c1-11-9-14(18)17(15(19)13(11)10-16)8-7-12-5-3-2-4-6-12/h2-6,9,19H,7-8H2,1H3
InChIKey
JKVMGMSFODGPLF-UHFFFAOYSA-N
Compound name
2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

8
Patents

254.10553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11281 158.9
[M+Na]+ 277.09475 170.3
[M-H]- 253.09825 162.3
[M+NH4]+ 272.13935 172.6
[M+K]+ 293.06869 164.4
[M+H-H2O]+ 237.10279 144.7
[M+HCOO]- 299.10373 177.0
[M+CH3COO]- 313.11938 205.1
[M+Na-2H]- 275.08020 162.4
[M]+ 254.10498 155.1
[M]- 254.10608 155.1
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