CID 19293

M & b 5472

Structural Information

Molecular Formula
C14H15Cl4NO5S
SMILES
CC(=O)N(CC1=CC=C(C=C1)S(=O)(=O)C)C(COC(=O)C(Cl)Cl)(Cl)Cl
InChI
InChI=1S/C14H15Cl4NO5S/c1-9(20)19(14(17,18)8-24-13(21)12(15)16)7-10-3-5-11(6-4-10)25(2,22)23/h3-6,12H,7-8H2,1-2H3
InChIKey
ICAPSSPGFNKHOR-UHFFFAOYSA-N
Compound name
[2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloroethyl] 2,2-dichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.9425 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.94978 184.2
[M+Na]+ 471.93172 190.2
[M-H]- 447.93522 187.4
[M+NH4]+ 466.97632 195.5
[M+K]+ 487.90566 186.6
[M+H-H2O]+ 431.93976 181.9
[M+HCOO]- 493.94070 180.1
[M+CH3COO]- 507.95635 224.9
[M+Na-2H]- 469.91717 183.3
[M]+ 448.94195 192.7
[M]- 448.94305 192.7
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.