CID 5478892

4-(3-pyridyl)-3-butenoic acid

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC(=CN=C1)/C=C/CC(=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)/b3-1+
InChIKey
MHVJWSPYMHAALE-HNQUOIGGSA-N
Compound name
(E)-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]+ 164.07060 133.3
[M+Na]+ 186.05254 140.7
[M-H]- 162.05604 134.1
[M+NH4]+ 181.09714 151.8
[M+K]+ 202.02648 138.0
[M+H-H2O]+ 146.06058 127.0
[M+HCOO]- 208.06152 155.0
[M+CH3COO]- 222.07717 173.7
[M+Na-2H]- 184.03799 139.9
[M]+ 163.06277 132.6
[M]- 163.06387 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.