CID 443231

2-oxopropyl-com

Structural Information

Molecular Formula

C₅H₁₀O₄S₂

SMILES

CC(=O)CSCCS(=O)(=O)O

InChI

InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

InChIKey

CRNXHFXAXBWIRH-UHFFFAOYSA-N

Compound name

2-(2-oxopropylsulfanyl)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 43
Patents: 198.00204 Da
Monoisotopic Mass: -0.5
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]+	199.00932	139.1
[M+Na]+	220.99126	146.2
[M-H]-	196.99476	137.8
[M+NH4]+	216.03586	157.8
[M+K]+	236.96520	143.1
[M+H-H2O]+	180.99930	134.2
[M+HCOO]-	243.00024	149.1
[M+CH3COO]-	257.01589	176.9
[M+Na-2H]-	218.97671	140.1
[M]+	198.00149	143.1
[M]-	198.00259	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe