CID 51051547

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate

Structural Information

Molecular Formula
C18H23F4NO4S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CS(=O)(=O)C2=CC(=CC(=C2)F)C(F)(F)F
InChI
InChI=1S/C18H23F4NO4S/c1-17(2,3)27-16(24)23-6-4-12(5-7-23)11-28(25,26)15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
InChIKey
WWKGAIKSKGGPMY-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

425.1284 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13568 193.6
[M+Na]+ 448.11762 199.4
[M-H]- 424.12112 192.9
[M+NH4]+ 443.16222 202.6
[M+K]+ 464.09156 195.4
[M+H-H2O]+ 408.12566 182.9
[M+HCOO]- 470.12660 197.4
[M+CH3COO]- 484.14225 221.0
[M+Na-2H]- 446.10307 192.6
[M]+ 425.12785 190.3
[M]- 425.12895 190.3
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

patents stripe