CID 19617

3785-28-2

Structural Information

Molecular Formula
C14H16BrCl2NO5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CN(CCOC(=O)CBr)C(=O)C(Cl)Cl
InChI
InChI=1S/C14H16BrCl2NO5S/c1-24(21,22)11-4-2-10(3-5-11)9-18(14(20)13(16)17)6-7-23-12(19)8-15/h2-5,13H,6-9H2,1H3
InChIKey
NZOLBUNOTNPNKG-UHFFFAOYSA-N
Compound name
2-[(2,2-dichloroacetyl)-[(4-methylsulfonylphenyl)methyl]amino]ethyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.93097 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.93825 176.6
[M+Na]+ 481.92019 186.7
[M-H]- 457.92369 183.9
[M+NH4]+ 476.96479 191.5
[M+K]+ 497.89413 173.7
[M+H-H2O]+ 441.92823 177.4
[M+HCOO]- 503.92917 182.3
[M+CH3COO]- 517.94482 223.0
[M+Na-2H]- 479.90564 178.3
[M]+ 458.93042 204.0
[M]- 458.93152 204.0
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.