CID 2849499

324068-54-4

Structural Information

Molecular Formula
C19H27Cl3N2O
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)N2CCCCCC2
InChI
InChI=1S/C19H27Cl3N2O/c1-18(2,3)15-10-8-14(9-11-15)16(25)23-17(19(20,21)22)24-12-6-4-5-7-13-24/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,25)
InChIKey
VVCFQNPIHDNFSB-UHFFFAOYSA-N
Compound name
N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1189 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12618 188.8
[M+Na]+ 427.10812 193.2
[M-H]- 403.11162 191.8
[M+NH4]+ 422.15272 199.2
[M+K]+ 443.08206 192.0
[M+H-H2O]+ 387.11616 180.8
[M+HCOO]- 449.11710 188.6
[M+CH3COO]- 463.13275 220.1
[M+Na-2H]- 425.09357 188.7
[M]+ 404.11835 184.8
[M]- 404.11945 184.8
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.