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]+ 400.11730 185.2
[M+Na]+ 422.09924 185.9
[M-H]- 398.10274 190.0
[M+NH4]+ 417.14384 189.4
[M+K]+ 438.07318 179.7
[M+H-H2O]+ 382.10728 180.3
[M+HCOO]- 444.10822 191.7
[M+CH3COO]- 458.12387 207.6
[M+Na-2H]- 420.08469 188.8
[M]+ 399.10947 178.9
[M]- 399.11057 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.