CID 3862082

726151-51-5

Structural Information

Molecular Formula
C16H21N3O7S
SMILES
C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)[N+](=O)[O-]
InChI
InChI=1S/C16H21N3O7S/c20-16(21)12-3-5-17(6-4-12)14-2-1-13(11-15(14)19(22)23)27(24,25)18-7-9-26-10-8-18/h1-2,11-12H,3-10H2,(H,20,21)
InChIKey
FYVCDSDONYOVAZ-UHFFFAOYSA-N
Compound name
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

399.11002 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.117296 185.2
[M+Na]+ 422.099238 185.9
[M-H]- 398.102744 190.0
[M+NH4]+ 417.143843 189.4
[M+K]+ 438.073178 179.7
[M+H-H2O]+ 382.107280 180.3
[M+HCOO]- 444.108221 191.7
[M+CH3COO]- 458.123871 207.6
[M+Na-2H]- 420.084686 188.8
[M]+ 399.10947142 178.9
[M]- 399.11056858 178.9
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

No patent data available for this compound.