CID 16205533

Einecs 284-235-6

Structural Information

Molecular Formula
C14H16Cl3NO6S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(C(COC(=O)CCl)NC(=O)C(Cl)Cl)O
InChI
InChI=1S/C14H16Cl3NO6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-15)18-14(21)13(16)17/h2-5,10,12-13,20H,6-7H2,1H3,(H,18,21)
InChIKey
ZSZQRRIQRPRATF-UHFFFAOYSA-N
Compound name
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.97638 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.98366 179.2
[M+Na]+ 453.96560 184.0
[M-H]- 429.96910 180.7
[M+NH4]+ 449.01020 189.8
[M+K]+ 469.93954 179.9
[M+H-H2O]+ 413.97364 176.8
[M+HCOO]- 475.97458 178.2
[M+CH3COO]- 489.99023 218.5
[M+Na-2H]- 451.95105 177.0
[M]+ 430.97583 186.7
[M]- 430.97693 186.7
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.