CID 32335

Tibric acid

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄S

SMILES

C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C

InChI

InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10+

InChIKey

IFXSWTIWFGIXQO-AOOOYVTPSA-N

Compound name

2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 301
Patents: 331.0645 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.071776	169.9
[M+Na]+	354.053718	177.6
[M-H]-	330.057224	174.1
[M+NH4]+	349.098323	183.3
[M+K]+	370.027658	172.6
[M+H-H2O]+	314.061760	164.2
[M+HCOO]-	376.062701	176.3
[M+CH3COO]-	390.078351	202.7
[M+Na-2H]-	352.039166	169.1
[M]+	331.06395142	171.9
[M]-	331.06504858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe