CID 2761088

1,1-dimethylethyl 4-[[4-(methylsulfonyl)-2-nitrophenyl]amino]-1-piperidinecarboxylate

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

10
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 188.4
[M+Na]+ 422.13562 190.8
[M-H]- 398.13912 192.8
[M+NH4]+ 417.18022 196.9
[M+K]+ 438.10956 184.2
[M+H-H2O]+ 382.14366 184.9
[M+HCOO]- 444.14460 200.2
[M+CH3COO]- 458.16025 213.3
[M+Na-2H]- 420.12107 193.2
[M]+ 399.14585 187.0
[M]- 399.14695 187.0
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