CID 2761088

4-[4-(methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, n1-boc protected

Structural Information

Molecular Formula
C17H25N3O6S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C17H25N3O6S/c1-17(2,3)26-16(21)19-9-7-12(8-10-19)18-14-6-5-13(27(4,24)25)11-15(14)20(22)23/h5-6,11-12,18H,7-10H2,1-4H3
InChIKey
IVVOVANOIYQKKR-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-methylsulfonyl-2-nitroanilino)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

399.1464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15368 184.4
[M+Na]+ 422.13562 192.3
[M+NH4]+ 417.18022 188.3
[M+K]+ 438.10956 191.0
[M-H]- 398.13912 185.6
[M+Na-2H]- 420.12107 187.8
[M]+ 399.14585 185.8
[M]- 399.14695 185.8
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

patents stripe