CID 45079754

188759-11-7

Structural Information

Molecular Formula
C8H11NO
SMILES
CC1=CC(=O)C(=C(N1)C)C
InChI
InChI=1S/C8H11NO/c1-5-4-8(10)6(2)7(3)9-5/h4H,1-3H3,(H,9,10)
InChIKey
NDJWLSITSJBUKQ-UHFFFAOYSA-N
Compound name
2,3,6-trimethyl-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

137.08406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.091336 125.0
[M+Na]+ 160.073278 135.6
[M-H]- 136.076784 127.0
[M+NH4]+ 155.117883 145.7
[M+K]+ 176.047218 132.9
[M+H-H2O]+ 120.081320 119.8
[M+HCOO]- 182.082261 147.5
[M+CH3COO]- 196.097911 172.9
[M+Na-2H]- 158.058726 131.3
[M]+ 137.08351142 125.1
[M]- 137.08460858 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