CID 10484

Thioacetic acid

Structural Information

Molecular Formula

SMILES

CC(=O)S

InChI

InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)

InChIKey

DUYAAUVXQSMXQP-UHFFFAOYSA-N

Compound name

ethanethioic S-acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 136
References: 45242
Patents: 75.99828 Da
Monoisotopic Mass: 0.3
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]+	77.005556	108.5
[M+Na]+	98.987498	117.5
[M-H]-	74.991004	109.9
[M+NH4]+	94.032103	133.4
[M+K]+	114.96144	117.7
[M+H-H2O]+	58.995540	104.7
[M+HCOO]-	120.99648	127.5
[M+CH3COO]-	135.01213	161.0
[M+Na-2H]-	96.972946	112.9
[M]+	75.997731	110.5
[M]-	75.998829	110.5

Literature stripe

literature stripe

Patent stripe

patents stripe