CID 90890

23234-97-1

Structural Information

Molecular Formula
C18H14Cl5NO6
SMILES
COC1=CC=C(C=C1)COC(=O)NC(CO)C(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H14Cl5NO6/c1-28-9-4-2-8(3-5-9)7-29-18(27)24-10(6-25)17(26)30-16-14(22)12(20)11(19)13(21)15(16)23/h2-5,10,25H,6-7H2,1H3,(H,24,27)
InChIKey
UCEIZKVAZFNYMB-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) 3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.9264 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.93368 195.6
[M+Na]+ 537.91562 203.3
[M-H]- 513.91912 197.0
[M+NH4]+ 532.96022 203.1
[M+K]+ 553.88956 199.8
[M+H-H2O]+ 497.92366 192.7
[M+HCOO]- 559.92460 192.0
[M+CH3COO]- 573.94025 235.8
[M+Na-2H]- 535.90107 190.9
[M]+ 514.92585 202.9
[M]- 514.92695 202.9
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.