CID 10558

Isobutyl mercaptan

Structural Information

Molecular Formula

C₄H₁₀S

SMILES

CC(C)CS

InChI

InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChIKey

BDFAOUQQXJIZDG-UHFFFAOYSA-N

Compound name

2-methylpropane-1-thiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 26585
Patents: 90.05032 Da
Monoisotopic Mass: 1.8
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	115.2
[M+Na]+	113.03954	123.1
[M-H]-	89.043044	116.3
[M+NH4]+	108.08414	139.7
[M+K]+	129.01348	123.1
[M+H-H2O]+	73.047580	111.2
[M+HCOO]-	135.04852	133.1
[M+CH3COO]-	149.06417	166.2
[M+Na-2H]-	111.02499	118.5
[M]+	90.049771	117.2
[M]-	90.050869	117.2

Literature stripe

literature stripe

Patent stripe

patents stripe