CID 6387

Tert-butyl mercaptan

Structural Information

Molecular Formula

C₄H₁₀S

SMILES

CC(C)(C)S

InChI

InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3

InChIKey

WMXCDAVJEZZYLT-UHFFFAOYSA-N

Compound name

2-methylpropane-2-thiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 24
References: 29396
Patents: 90.05032 Da
Monoisotopic Mass: 1.5
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]+	91.057596	118.5
[M+Na]+	113.03954	129.5
[M+NH4]+	108.08414	128.4
[M+K]+	129.01348	122.2
[M-H]-	89.043044	118.9
[M+Na-2H]-	111.02499	122.9
[M]+	90.049771	120.8
[M]-	90.050869	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe