CID 5139968

N-(2,2,2-trichloro-1-((4-chlorophenyl)sulfonyl)ethyl)pentanamide

Structural Information

Molecular Formula
C13H15Cl4NO3S
SMILES
CCCCC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H15Cl4NO3S/c1-2-3-4-11(19)18-12(13(15,16)17)22(20,21)10-7-5-9(14)6-8-10/h5-8,12H,2-4H2,1H3,(H,18,19)
InChIKey
BINZZXOBHUADNW-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.95267 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.95995 181.2
[M+Na]+ 427.94189 187.7
[M-H]- 403.94539 182.7
[M+NH4]+ 422.98649 193.7
[M+K]+ 443.91583 181.8
[M+H-H2O]+ 387.94993 178.7
[M+HCOO]- 449.95087 176.7
[M+CH3COO]- 463.96652 215.5
[M+Na-2H]- 425.92734 180.8
[M]+ 404.95212 186.1
[M]- 404.95322 186.1
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.