CID 66898

N-cyclohexyltaurine

Structural Information

Molecular Formula

C₈H₁₇NO₃S

SMILES

C1CCC(CC1)NCCS(=O)(=O)O

InChI

InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)

InChIKey

MKWKNSIESPFAQN-UHFFFAOYSA-N

Compound name

2-(cyclohexylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 59
References: 16477
Patents: 207.09291 Da
Monoisotopic Mass: -1.2
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]+	208.10019	144.0
[M+Na]+	230.08213	148.1
[M-H]-	206.08563	145.1
[M+NH4]+	225.12673	161.9
[M+K]+	246.05607	145.6
[M+H-H2O]+	190.09017	138.4
[M+HCOO]-	252.09111	158.1
[M+CH3COO]-	266.10676	180.3
[M+Na-2H]-	228.06758	147.4
[M]+	207.09236	141.2
[M]-	207.09346	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe