CID 4868357

1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H23N3O6S
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCC(CC2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKey
ZGUXCJWOOOTRNN-UHFFFAOYSA-N
Compound name
1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

385.13077 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13805 183.4
[M+Na]+ 408.11999 185.3
[M-H]- 384.12349 187.6
[M+NH4]+ 403.16459 192.0
[M+K]+ 424.09393 178.9
[M+H-H2O]+ 368.12803 179.5
[M+HCOO]- 430.12897 195.9
[M+CH3COO]- 444.14462 212.8
[M+Na-2H]- 406.10544 185.9
[M]+ 385.13022 181.8
[M]- 385.13132 181.8
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