CID 4962064

852400-09-0

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

C1CCC(C(C1)C2=NC3=CC=CC=C3S2)C(=O)O

InChI

InChI=1S/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)

InChIKey

UYUNBKRWYMGAKX-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 261.08234 Da
Monoisotopic Mass: 3.6
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]+	262.08962	156.9
[M+Na]+	284.07156	164.7
[M-H]-	260.07506	162.0
[M+NH4]+	279.11616	175.0
[M+K]+	300.04550	160.1
[M+H-H2O]+	244.07960	150.5
[M+HCOO]-	306.08054	171.0
[M+CH3COO]-	320.09619	168.5
[M+Na-2H]-	282.05701	157.9
[M]+	261.08179	156.4
[M]-	261.08289	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe