CID 54689375

Chembl246084

Structural Information

Molecular Formula
C11H9Cl2NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CNC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C11H9Cl2NO4/c12-7-3-1-2-6(10(7)13)5-14-9(16)4-8(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b8-4-
InChIKey
LGIOPGXBULMQQZ-YWEYNIOJSA-N
Compound name
(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.99088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.99816 156.1
[M+Na]+ 311.98010 164.0
[M-H]- 287.98360 157.0
[M+NH4]+ 307.02470 171.5
[M+K]+ 327.95404 158.4
[M+H-H2O]+ 271.98814 152.7
[M+HCOO]- 333.98908 167.3
[M+CH3COO]- 348.00473 195.1
[M+Na-2H]- 309.96555 156.8
[M]+ 288.99033 158.1
[M]- 288.99143 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.