CID 439

4-pyridin-3-yl-but-3-enoic acid

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC(=CN=C1)C=CCC(=O)O
InChI
InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)
InChIKey
MHVJWSPYMHAALE-UHFFFAOYSA-N
Compound name
4-pyridin-3-ylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

51
Patents

163.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 133.3
[M+Na]+ 186.052538 140.7
[M-H]- 162.056044 134.1
[M+NH4]+ 181.097143 151.8
[M+K]+ 202.026478 138.0
[M+H-H2O]+ 146.060580 127.0
[M+HCOO]- 208.061521 155.0
[M+CH3COO]- 222.077171 173.7
[M+Na-2H]- 184.037986 139.9
[M]+ 163.06277142 132.6
[M]- 163.06386858 132.6
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.