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

17
Patents

137.08406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 125.0
[M+Na]+ 160.07328 135.6
[M-H]- 136.07678 127.0
[M+NH4]+ 155.11788 145.7
[M+K]+ 176.04722 132.9
[M+H-H2O]+ 120.08132 119.8
[M+HCOO]- 182.08226 147.5
[M+CH3COO]- 196.09791 172.9
[M+Na-2H]- 158.05873 131.3
[M]+ 137.08351 125.1
[M]- 137.08461 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