CID 12331413

63487-00-3

Structural Information

Molecular Formula
C7H9NO2
SMILES
CN1C(=O)C=CC=C1CO
InChI
InChI=1S/C7H9NO2/c1-8-6(5-9)3-2-4-7(8)10/h2-4,9H,5H2,1H3
InChIKey
JEQUOHXRFQEVFW-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)-1-methylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

139.06332 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 124.2
[M+Na]+ 162.052538 134.3
[M-H]- 138.056044 126.0
[M+NH4]+ 157.097143 144.5
[M+K]+ 178.026478 132.3
[M+H-H2O]+ 122.060580 118.7
[M+HCOO]- 184.061521 147.4
[M+CH3COO]- 198.077171 170.7
[M+Na-2H]- 160.037986 131.7
[M]+ 139.06277142 125.1
[M]- 139.06386858 125.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe