CID 90984

2-mercaptopinane

Structural Information

Molecular Formula

C₁₀H₁₈S

SMILES

CC1(C2CCC(C1C2)(C)S)C

InChI

InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3

InChIKey

ZPUCQOXKFCVYGL-UHFFFAOYSA-N

Compound name

2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 127
Patents: 170.11292 Da
Monoisotopic Mass: 3.1
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]+	171.12020	145.3
[M+Na]+	193.10214	151.2
[M-H]-	169.10564	144.6
[M+NH4]+	188.14674	168.0
[M+K]+	209.07608	152.0
[M+H-H2O]+	153.11018	137.9
[M+HCOO]-	215.11112	153.1
[M+CH3COO]-	229.12677	156.5
[M+Na-2H]-	191.08759	153.4
[M]+	170.11237	158.6
[M]-	170.11347	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe