CID 155819840

2470436-88-3

Structural Information

Molecular Formula
C13H15NO4
SMILES
CCOC(C#CC1=CC(=CN=C1)C(=O)O)OCC
InChI
InChI=1S/C13H15NO4/c1-3-17-12(18-4-2)6-5-10-7-11(13(15)16)9-14-8-10/h7-9,12H,3-4H2,1-2H3,(H,15,16)
InChIKey
AQZAKVKWDHHOFS-UHFFFAOYSA-N
Compound name
5-(3,3-diethoxyprop-1-ynyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10011 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 154.8
[M+Na]+ 272.08933 163.1
[M-H]- 248.09283 153.9
[M+NH4]+ 267.13393 168.0
[M+K]+ 288.06327 160.2
[M+H-H2O]+ 232.09737 141.6
[M+HCOO]- 294.09831 168.9
[M+CH3COO]- 308.11396 197.7
[M+Na-2H]- 270.07478 156.6
[M]+ 249.09956 152.2
[M]- 249.10066 152.2
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.