CID 2941

Tricyclo-decan-9-yl-xanthogenate (racemate)

Structural Information

Molecular Formula

C₁₁H₁₆OS₂

SMILES

C1CC2C(C1)C3CC2CC3OC(=S)S

InChI

InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)

InChIKey

PWLXJBSAUKKGCM-UHFFFAOYSA-N

Compound name

8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 299
References: 112
Patents: 228.06425 Da
Monoisotopic Mass: 4.1
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]+	229.07153	155.9
[M+Na]+	251.05347	164.6
[M-H]-	227.05697	159.9
[M+NH4]+	246.09807	183.2
[M+K]+	267.02741	162.4
[M+H-H2O]+	211.06151	154.6
[M+HCOO]-	273.06245	165.1
[M+CH3COO]-	287.07810	168.3
[M+Na-2H]-	249.03892	152.2
[M]+	228.06370	158.7
[M]-	228.06480	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe