CID 83553255

1520394-17-5

Structural Information

Molecular Formula
C10H9Cl2NO3
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CC(=O)O)C(=O)N
InChI
InChI=1S/C10H9Cl2NO3/c11-5-1-2-6(8(12)3-5)7(10(13)16)4-9(14)15/h1-3,7H,4H2,(H2,13,16)(H,14,15)
InChIKey
QMGNTJQZTUVCKD-UHFFFAOYSA-N
Compound name
4-amino-3-(2,4-dichlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.99594 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.003216 150.3
[M+Na]+ 283.985158 158.7
[M-H]- 259.988664 152.0
[M+NH4]+ 279.029763 167.2
[M+K]+ 299.959098 153.7
[M+H-H2O]+ 243.993200 146.8
[M+HCOO]- 305.994141 162.2
[M+CH3COO]- 320.009791 193.9
[M+Na-2H]- 281.970606 150.7
[M]+ 260.99539142 152.1
[M]- 260.99648858 152.1
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.