CID 681545

307526-41-6

Structural Information

Molecular Formula
C10H10N2O3
SMILES
C1=CC(=CN=C1)CNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C10H10N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-6H,7H2,(H,12,13)(H,14,15)/b4-3+
InChIKey
TXGCHSXRGITSHI-ONEGZZNKSA-N
Compound name
(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06914 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.076416 144.1
[M+Na]+ 229.058358 150.1
[M-H]- 205.061864 144.7
[M+NH4]+ 224.102963 160.2
[M+K]+ 245.032298 147.6
[M+H-H2O]+ 189.066400 136.9
[M+HCOO]- 251.067341 165.8
[M+CH3COO]- 265.082991 183.2
[M+Na-2H]- 227.043806 149.2
[M]+ 206.06859142 142.9
[M]- 206.06968858 142.9
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.