CID 8012

1-butanethiol

Structural Information

Molecular Formula

C₄H₁₀S

SMILES

CCCCS

InChI

InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3

InChIKey

WQAQPCDUOCURKW-UHFFFAOYSA-N

Compound name

butane-1-thiol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 60
References: 96888
Patents: 90.05032 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]+	91.057596	114.8
[M+Na]+	113.03954	123.0
[M-H]-	89.043044	115.8
[M+NH4]+	108.08414	139.4
[M+K]+	129.01348	122.6
[M+H-H2O]+	73.047580	110.8
[M+HCOO]-	135.04852	133.8
[M+CH3COO]-	149.06417	165.4
[M+Na-2H]-	111.02499	119.3
[M]+	90.049771	117.5
[M]-	90.050869	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe