CID 2761099

2-((1-(tert-butoxycarbonyl)piperidin-4-yl)sulfonyl)benzoic acid

Structural Information

Molecular Formula
C17H23NO6S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)S(=O)(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-8-12(9-11-18)25(22,23)14-7-5-4-6-13(14)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKey
OFHZVQJKTJTTOH-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1246 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13188 182.6
[M+Na]+ 392.11382 186.6
[M-H]- 368.11732 185.8
[M+NH4]+ 387.15842 192.8
[M+K]+ 408.08776 184.4
[M+H-H2O]+ 352.12186 175.6
[M+HCOO]- 414.12280 190.7
[M+CH3COO]- 428.13845 208.4
[M+Na-2H]- 390.09927 183.0
[M]+ 369.12405 183.7
[M]- 369.12515 183.7
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.