CID 4157199

N-(1-azepan-1-yl-2,2,2-trichloroethyl)-4-methylbenzamide

Structural Information

Molecular Formula
C16H21Cl3N2O
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)N2CCCCCC2
InChI
InChI=1S/C16H21Cl3N2O/c1-12-6-8-13(9-7-12)14(22)20-15(16(17,18)19)21-10-4-2-3-5-11-21/h6-9,15H,2-5,10-11H2,1H3,(H,20,22)
InChIKey
KLXDCDVBLPKCBC-UHFFFAOYSA-N
Compound name
N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.07196 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07924 177.1
[M+Na]+ 385.06118 182.2
[M-H]- 361.06468 180.0
[M+NH4]+ 380.10578 188.8
[M+K]+ 401.03512 181.0
[M+H-H2O]+ 345.06922 169.2
[M+HCOO]- 407.07016 179.1
[M+CH3COO]- 421.08581 212.3
[M+Na-2H]- 383.04663 177.4
[M]+ 362.07141 172.6
[M]- 362.07251 172.6
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.