CID 4868358

1-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H23N3O6S
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC(CC3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H23N3O6S/c21-17(22)13-6-10-18(11-7-13)15-5-4-14(12-16(15)20(23)24)27(25,26)19-8-2-1-3-9-19/h4-5,12-13H,1-3,6-11H2,(H,21,22)
InChIKey
BWUWTHGRIRHNAV-UHFFFAOYSA-N
Compound name
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

39
Patents

397.13077 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13805 186.7
[M+Na]+ 420.11999 187.1
[M-H]- 396.12349 190.6
[M+NH4]+ 415.16459 192.4
[M+K]+ 436.09393 179.2
[M+H-H2O]+ 380.12803 181.8
[M+HCOO]- 442.12897 193.4
[M+CH3COO]- 456.14462 207.8
[M+Na-2H]- 418.10544 188.9
[M]+ 397.13022 178.8
[M]- 397.13132 178.8
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.