CID 37062

35144-55-9

Structural Information

Molecular Formula
C12H11Cl2NO6
SMILES
C1=CC(=C(C=C1Cl)Cl)OCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C12H11Cl2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKey
STGCUJXPWRUKEI-QMMMGPOBSA-N
Compound name
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.99634 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.00362 163.0
[M+Na]+ 357.98556 169.8
[M-H]- 333.98906 163.9
[M+NH4]+ 353.03016 176.3
[M+K]+ 373.95950 166.1
[M+H-H2O]+ 317.99360 159.2
[M+HCOO]- 379.99454 173.5
[M+CH3COO]- 394.01019 204.0
[M+Na-2H]- 355.97101 162.5
[M]+ 334.99579 167.9
[M]- 334.99689 167.9
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

No patent data available for this compound.