CID 2456574

796079-89-5

Structural Information

Molecular Formula
C16H21NO4S
SMILES
C1CCC2=C(C1)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)O
InChI
InChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19)
InChIKey
ITCFXJKCRFRSOG-UHFFFAOYSA-N
Compound name
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11914 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12642 171.7
[M+Na]+ 346.10836 175.5
[M-H]- 322.11186 174.8
[M+NH4]+ 341.15296 184.5
[M+K]+ 362.08230 171.4
[M+H-H2O]+ 306.11640 164.4
[M+HCOO]- 368.11734 178.9
[M+CH3COO]- 382.13299 201.1
[M+Na-2H]- 344.09381 173.2
[M]+ 323.11859 167.6
[M]- 323.11969 167.6
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

No patent data available for this compound.