CID 39869643

1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H17NO7S
SMILES
CCOC(=O)C1=CC=C(O1)S(=O)(=O)N2CCC(CC2)C(=O)O
InChI
InChI=1S/C13H17NO7S/c1-2-20-13(17)10-3-4-11(21-10)22(18,19)14-7-5-9(6-8-14)12(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKey
PPRPMPFQBMZZFG-UHFFFAOYSA-N
Compound name
1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07257 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07985 171.0
[M+Na]+ 354.06179 176.3
[M-H]- 330.06529 175.4
[M+NH4]+ 349.10639 183.1
[M+K]+ 370.03573 175.9
[M+H-H2O]+ 314.06983 165.0
[M+HCOO]- 376.07077 182.2
[M+CH3COO]- 390.08642 199.7
[M+Na-2H]- 352.04724 170.5
[M]+ 331.07202 174.1
[M]- 331.07312 174.1
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.