CID 208649

32773-59-4

Structural Information

Molecular Formula
C13H13Cl2NO6
SMILES
C1=CC(=C(C=C1Cl)Cl)OCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C13H13Cl2NO6/c14-7-1-3-10(8(15)5-7)22-6-11(17)16-9(13(20)21)2-4-12(18)19/h1,3,5,9H,2,4,6H2,(H,16,17)(H,18,19)(H,20,21)/t9-/m0/s1
InChIKey
DVFXNNPVRLQELO-VIFPVBQESA-N
Compound name
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

349.012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.01928 167.5
[M+Na]+ 372.00122 173.9
[M-H]- 348.00472 168.3
[M+NH4]+ 367.04582 180.3
[M+K]+ 387.97516 170.0
[M+H-H2O]+ 332.00926 163.6
[M+HCOO]- 394.01020 177.8
[M+CH3COO]- 408.02585 206.9
[M+Na-2H]- 369.98667 166.6
[M]+ 349.01145 172.8
[M]- 349.01255 172.8
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