CID 113226107

1786734-56-2

Structural Information

Molecular Formula
C11H9Cl2NO5
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)N[C@@H](CC(=O)O)C(=O)O)Cl
InChI
InChI=1S/C11H9Cl2NO5/c12-5-2-1-3-6(13)9(5)10(17)14-7(11(18)19)4-8(15)16/h1-3,7H,4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1
InChIKey
BVVRKMRZOCMUKI-ZETCQYMHSA-N
Compound name
(2S)-2-[(2,6-dichlorobenzoyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

304.98578 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.99306 156.8
[M+Na]+ 327.97500 164.2
[M-H]- 303.97850 157.9
[M+NH4]+ 323.01960 171.4
[M+K]+ 343.94894 160.0
[M+H-H2O]+ 287.98304 153.5
[M+HCOO]- 349.98398 167.4
[M+CH3COO]- 363.99963 198.9
[M+Na-2H]- 325.96045 156.6
[M]+ 304.98523 159.9
[M]- 304.98633 159.9
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

patents stripe