CID 240623

7126-27-4

Structural Information

Molecular Formula
C10H12N2O6
SMILES
C(CNC(=O)C=CC(=O)O)NC(=O)C=CC(=O)O
InChI
InChI=1S/C10H12N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-4H,5-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChIKey
OYNNHEMQCZQNEW-UHFFFAOYSA-N
Compound name
4-[2-(3-carboxyprop-2-enoylamino)ethylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

256.06955 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07683 155.2
[M+Na]+ 279.05877 158.8
[M-H]- 255.06227 152.1
[M+NH4]+ 274.10337 169.3
[M+K]+ 295.03271 157.3
[M+H-H2O]+ 239.06681 148.9
[M+HCOO]- 301.06775 175.3
[M+CH3COO]- 315.08340 192.7
[M+Na-2H]- 277.04422 154.9
[M]+ 256.06900 153.9
[M]- 256.07010 153.9
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

patents stripe