CID 110909

10-mercaptopinane

Structural Information

Molecular Formula

C₁₀H₁₈S

SMILES

CC1(C2CCC(C1C2)CS)C

InChI

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

InChIKey

KJBPNJMAGDDRRN-UHFFFAOYSA-N

Compound name

(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
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	143.6
[M+Na]+	193.102138	148.6
[M-H]-	169.105644	142.6
[M+NH4]+	188.146743	164.4
[M+K]+	209.076078	149.6
[M+H-H2O]+	153.110180	135.6
[M+HCOO]-	215.111121	151.6
[M+CH3COO]-	229.126771	188.5
[M+Na-2H]-	191.087586	150.7
[M]+	170.11237142	156.6
[M]-	170.11346858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe