CID 175039

3-mercaptopinane

Structural Information

Molecular Formula

C₁₀H₁₈S

SMILES

CC1C2CC(C2(C)C)CC1S

InChI

InChI=1S/C10H18S/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3

InChIKey

BLTKIZZDFQAPPT-UHFFFAOYSA-N

Compound name

2,6,6-trimethylbicyclo[3.1.1]heptane-3-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 170.11292 Da
Monoisotopic Mass: 3.5
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]+	171.120196	143.8
[M+Na]+	193.102138	149.6
[M-H]-	169.105644	143.1
[M+NH4]+	188.146743	164.9
[M+K]+	209.076078	150.6
[M+H-H2O]+	153.110180	136.1
[M+HCOO]-	215.111121	151.7
[M+CH3COO]-	229.126771	189.6
[M+Na-2H]-	191.087586	150.3
[M]+	170.11237142	157.1
[M]-	170.11346858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe