CID 15511

2-methyl-2-butanethiol

Structural Information

Molecular Formula

C₅H₁₂S

SMILES

CCC(C)(C)S

InChI

InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3

InChIKey

IQIBYAHJXQVQGB-UHFFFAOYSA-N

Compound name

2-methylbutane-2-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4938
Patents: 104.06597 Da
Monoisotopic Mass: 2.0
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]+	105.07325	119.9
[M+Na]+	127.05519	128.0
[M-H]-	103.05869	121.0
[M+NH4]+	122.09979	144.0
[M+K]+	143.02913	127.6
[M+H-H2O]+	87.063230	116.2
[M+HCOO]-	149.06417	137.0
[M+CH3COO]-	163.07982	168.6
[M+Na-2H]-	125.04064	124.4
[M]+	104.06542	122.4
[M]-	104.06652	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe