CID 6501006

24667-08-1

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=CC(=C(C(=O)N1C)C(=O)O)C
InChI
InChI=1S/C9H11NO3/c1-5-4-6(2)10(3)8(11)7(5)9(12)13/h4H,1-3H3,(H,12,13)
InChIKey
GIKBELMYOXKJOC-UHFFFAOYSA-N
Compound name
1,4,6-trimethyl-2-oxopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

181.0739 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 133.5
[M+Na]+ 204.063118 144.5
[M-H]- 180.066624 135.8
[M+NH4]+ 199.107723 152.5
[M+K]+ 220.037058 142.5
[M+H-H2O]+ 164.071160 128.0
[M+HCOO]- 226.072101 155.3
[M+CH3COO]- 240.087751 181.4
[M+Na-2H]- 202.048566 137.4
[M]+ 181.07335142 136.0
[M]- 181.07444858 136.0
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