CID 105868

Rsf1vfo7x1

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

CC1=NC2=CC3=C(C=C2S1)OC4(O3)CCCCC4

InChI

InChI=1S/C14H15NO2S/c1-9-15-10-7-11-12(8-13(10)18-9)17-14(16-11)5-3-2-4-6-14/h7-8H,2-6H2,1H3

InChIKey

TYNPXUCEDICLGT-UHFFFAOYSA-N

Compound name

6-methylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazole-2,1'-cyclohexane]

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 261.08234 Da
Monoisotopic Mass: 4.2
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]+	262.089616	154.0
[M+Na]+	284.071558	165.1
[M-H]-	260.075064	162.3
[M+NH4]+	279.116163	176.0
[M+K]+	300.045498	163.5
[M+H-H2O]+	244.079600	149.6
[M+HCOO]-	306.080541	168.4
[M+CH3COO]-	320.096191	167.7
[M+Na-2H]-	282.057006	158.3
[M]+	261.08179142	157.4
[M]-	261.08288858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.