CID 198970

3576-68-9

Structural Information

Molecular Formula
C14H17Cl2NO5S
SMILES
CC(=O)OCCN(CC1=CC=C(C=C1)S(=O)(=O)C)C(=O)C(Cl)Cl
InChI
InChI=1S/C14H17Cl2NO5S/c1-10(18)22-8-7-17(14(19)13(15)16)9-11-3-5-12(6-4-11)23(2,20)21/h3-6,13H,7-9H2,1-2H3
InChIKey
FJEZIJKFMNSOQU-UHFFFAOYSA-N
Compound name
2-[(2,2-dichloroacetyl)-[(4-methylsulfonylphenyl)methyl]amino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.02045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.02773 177.2
[M+Na]+ 404.00967 183.6
[M-H]- 380.01317 182.0
[M+NH4]+ 399.05427 191.1
[M+K]+ 419.98361 180.2
[M+H-H2O]+ 364.01771 172.7
[M+HCOO]- 426.01865 184.5
[M+CH3COO]- 440.03430 215.7
[M+Na-2H]- 401.99512 176.6
[M]+ 381.01990 187.1
[M]- 381.02100 187.1
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.