CID 41630

Benzoic acid, 2-hydroxy-, (1,4,5,6-tetrahydro-5,5-diethyl-4,6-dioxo-3-pyridinyl)methyl ester

Structural Information

Molecular Formula
C17H19NO5
SMILES
CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2O)CC
InChI
InChI=1S/C17H19NO5/c1-3-17(4-2)14(20)11(9-18-16(17)22)10-23-15(21)12-7-5-6-8-13(12)19/h5-9,19H,3-4,10H2,1-2H3,(H,18,22)
InChIKey
JPGZVCJOEUQNOE-UHFFFAOYSA-N
Compound name
(5,5-diethyl-4,6-dioxo-1H-pyridin-3-yl)methyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1263 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13358 171.8
[M+Na]+ 340.11552 179.0
[M-H]- 316.11902 174.6
[M+NH4]+ 335.16012 185.5
[M+K]+ 356.08946 175.2
[M+H-H2O]+ 300.12356 164.6
[M+HCOO]- 362.12450 188.5
[M+CH3COO]- 376.14015 202.1
[M+Na-2H]- 338.10097 173.0
[M]+ 317.12575 172.3
[M]- 317.12685 172.3
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

No patent data available for this compound.