CID 3056273

73664-34-3

Structural Information

Molecular Formula
C11H12Cl3NOS
SMILES
C1=CC=C(C=C1)CSCCNC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C11H12Cl3NOS/c12-11(13,14)10(16)15-6-7-17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKey
SGUVXMJFYJNEOA-UHFFFAOYSA-N
Compound name
N-(2-benzylsulfanylethyl)-2,2,2-trichloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.97052 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.97780 163.9
[M+Na]+ 333.95974 170.9
[M-H]- 309.96324 166.0
[M+NH4]+ 329.00434 180.2
[M+K]+ 349.93368 164.3
[M+H-H2O]+ 293.96778 160.4
[M+HCOO]- 355.96872 166.6
[M+CH3COO]- 369.98437 200.3
[M+Na-2H]- 331.94519 165.6
[M]+ 310.96997 168.2
[M]- 310.97107 168.2
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.