CID 154776031

Spiro[3.3]heptane-2-thiol

Structural Information

Molecular Formula

C₇H₁₂S

SMILES

C1CC2(C1)CC(C2)S

InChI

InChI=1S/C7H12S/c8-6-4-7(5-6)2-1-3-7/h6,8H,1-5H2

InChIKey

BWKUMHVNMDJSDK-UHFFFAOYSA-N

Compound name

spiro[3.3]heptane-2-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 128.06598 Da
Monoisotopic Mass: 2.6
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]+	129.07326	110.7
[M+Na]+	151.05520	114.9
[M-H]-	127.05870	116.1
[M+NH4]+	146.09980	121.8
[M+K]+	167.02914	119.2
[M+H-H2O]+	111.06324	97.7
[M+HCOO]-	173.06418	124.9
[M+CH3COO]-	187.07983	184.1
[M+Na-2H]-	149.04065	115.7
[M]+	128.06543	126.1
[M]-	128.06653	126.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.