CID 84657767

1565052-23-4

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)C1=CNC(=O)C(=C1)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-5(2)6-3-7(9(12)13)8(11)10-4-6/h3-5H,1-2H3,(H,10,11)(H,12,13)
InChIKey
XEBPJCUKOMQNDI-UHFFFAOYSA-N
Compound name
2-oxo-5-propan-2-yl-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

181.0739 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 136.0
[M+Na]+ 204.06312 144.4
[M-H]- 180.06662 136.2
[M+NH4]+ 199.10772 153.5
[M+K]+ 220.03706 141.9
[M+H-H2O]+ 164.07116 130.3
[M+HCOO]- 226.07210 155.3
[M+CH3COO]- 240.08775 177.3
[M+Na-2H]- 202.04857 139.4
[M]+ 181.07335 135.1
[M]- 181.07445 135.1
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