CID 28791508

(2e)-3-(pyridin-4-yl)but-2-enoic acid

Structural Information

Molecular Formula
C9H9NO2
SMILES
C/C(=C\C(=O)O)/C1=CC=NC=C1
InChI
InChI=1S/C9H9NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h2-6H,1H3,(H,11,12)/b7-6+
InChIKey
SCCVQQDBWTVHCA-VOTSOKGWSA-N
Compound name
(E)-3-pyridin-4-ylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

163.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 133.4
[M+Na]+ 186.05254 140.5
[M-H]- 162.05604 134.3
[M+NH4]+ 181.09714 151.8
[M+K]+ 202.02648 138.4
[M+H-H2O]+ 146.06058 127.2
[M+HCOO]- 208.06152 154.1
[M+CH3COO]- 222.07717 174.6
[M+Na-2H]- 184.03799 138.8
[M]+ 163.06277 132.1
[M]- 163.06387 132.1
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

patents stripe