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

34
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

literature stripe

Patent stripe

patents stripe