CID 260914

Cyclopentylmethanethiol

Structural Information

Molecular Formula

C₆H₁₂S

SMILES

C1CCC(C1)CS

InChI

InChI=1S/C6H12S/c7-5-6-3-1-2-4-6/h6-7H,1-5H2

InChIKey

HBLUJTHFXFVJRN-UHFFFAOYSA-N

Compound name

cyclopentylmethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 808
Patents: 116.06597 Da
Monoisotopic Mass: 2.3
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]+	117.07325	123.7
[M+Na]+	139.05519	130.8
[M-H]-	115.05869	127.3
[M+NH4]+	134.09979	148.8
[M+K]+	155.02913	129.9
[M+H-H2O]+	99.063230	119.1
[M+HCOO]-	161.06417	141.8
[M+CH3COO]-	175.07982	167.3
[M+Na-2H]-	137.04064	125.6
[M]+	116.06542	122.8
[M]-	116.06652	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe