CID 21885916

677762-07-1

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)N1C=C(C=CC1=O)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-6(2)10-5-7(9(12)13)3-4-8(10)11/h3-6H,1-2H3,(H,12,13)
InChIKey
RYMXPZKXWWLTSB-UHFFFAOYSA-N
Compound name
6-oxo-1-propan-2-ylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

181.0739 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 134.9
[M+Na]+ 204.06312 143.8
[M-H]- 180.06662 136.6
[M+NH4]+ 199.10772 153.2
[M+K]+ 220.03706 142.2
[M+H-H2O]+ 164.07116 129.0
[M+HCOO]- 226.07210 155.8
[M+CH3COO]- 240.08775 179.8
[M+Na-2H]- 202.04857 139.0
[M]+ 181.07335 136.0
[M]- 181.07445 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

No literature data available for this compound.

Patent stripe

patents stripe