CID 22593736

335030-98-3

Structural Information

Molecular Formula

C₉H₁₀N₂O₂

SMILES

CC1=CC(=CN=C1N)/C=C/C(=O)O

InChI

InChI=1S/C9H10N2O2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h2-5H,1H3,(H2,10,11)(H,12,13)/b3-2+

InChIKey

SGSUUMYVPQMZMR-NSCUHMNNSA-N

Compound name

(E)-3-(6-amino-5-methylpyridin-3-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 178.07423 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.08151	137.5
[M+Na]+	201.06345	145.9
[M-H]-	177.06695	138.5
[M+NH4]+	196.10805	155.4
[M+K]+	217.03739	142.9
[M+H-H2O]+	161.07149	131.2
[M+HCOO]-	223.07243	159.6
[M+CH3COO]-	237.08808	180.4
[M+Na-2H]-	199.04890	141.8
[M]+	178.07368	135.8
[M]-	178.07478	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe