CID 94999

6339-38-4

Structural Information

Molecular Formula
C9H10N2O2
SMILES
CC1=CC(=C(C(=O)N1)C#N)COC
InChI
InChI=1S/C9H10N2O2/c1-6-3-7(5-13-2)8(4-10)9(12)11-6/h3H,5H2,1-2H3,(H,11,12)
InChIKey
KLNRUMOPNATILS-UHFFFAOYSA-N
Compound name
4-(methoxymethyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

76
Patents

178.07423 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 135.0
[M+Na]+ 201.06345 146.3
[M-H]- 177.06695 136.3
[M+NH4]+ 196.10805 151.7
[M+K]+ 217.03739 143.5
[M+H-H2O]+ 161.07149 122.5
[M+HCOO]- 223.07243 153.8
[M+CH3COO]- 237.08808 191.7
[M+Na-2H]- 199.04890 140.2
[M]+ 178.07368 131.4
[M]- 178.07478 131.4
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