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
2
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

literature stripe

Patent stripe

patents stripe