CID 4713079

3931-64-4

Structural Information

Molecular Formula

SMILES

CCCC(=O)S

InChI

InChI=1S/C4H8OS/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

InChIKey

DGAODIKUWGRDBO-UHFFFAOYSA-N

Compound name

butanethioic S-acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 31
References: 4227
Patents: 104.02959 Da
Monoisotopic Mass: 1.1
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]+	105.036866	117.7
[M+Na]+	127.018808	125.8
[M-H]-	103.022314	118.7
[M+NH4]+	122.063413	141.4
[M+K]+	142.992748	125.5
[M+H-H2O]+	87.026850	113.5
[M+HCOO]-	149.027791	136.0
[M+CH3COO]-	163.043441	167.0
[M+Na-2H]-	125.004256	121.0
[M]+	104.02904142	120.4
[M]-	104.03013858	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe