CID 3153634

179051-22-0

Structural Information

Molecular Formula
C16H17NO4S
SMILES
C1CC(CN(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)O
InChI
InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)
InChIKey
KTQWWYGLWQVHDM-UHFFFAOYSA-N
Compound name
1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

319.08783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.095106 170.0
[M+Na]+ 342.077048 175.8
[M-H]- 318.080554 174.0
[M+NH4]+ 337.121653 183.1
[M+K]+ 358.050988 171.3
[M+H-H2O]+ 302.085090 162.5
[M+HCOO]- 364.086031 180.1
[M+CH3COO]- 378.101681 200.4
[M+Na-2H]- 340.062496 173.2
[M]+ 319.08728142 168.6
[M]- 319.08837858 168.6
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