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]+ 207.07642 144.1
[M+Na]+ 229.05836 150.1
[M-H]- 205.06186 144.7
[M+NH4]+ 224.10296 160.2
[M+K]+ 245.03230 147.6
[M+H-H2O]+ 189.06640 136.9
[M+HCOO]- 251.06734 165.8
[M+CH3COO]- 265.08299 183.2
[M+Na-2H]- 227.04381 149.2
[M]+ 206.06859 142.9
[M]- 206.06969 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.