CID 443230

(r)-2-hydroxypropyl-com

Structural Information

Molecular Formula

C₅H₁₂O₄S₂

SMILES

C[C@H](CSCCS(=O)(=O)O)O

InChI

InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1

InChIKey

QWNJCCLFGYAGRK-RXMQYKEDSA-N

Compound name

2-[(2R)-2-hydroxypropyl]sulfanylethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 15
Patents: 200.0177 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]+	201.02498	140.1
[M+Na]+	223.00692	146.4
[M-H]-	199.01042	137.2
[M+NH4]+	218.05152	158.0
[M+K]+	238.98086	143.0
[M+H-H2O]+	183.01496	135.3
[M+HCOO]-	245.01590	148.4
[M+CH3COO]-	259.03155	175.3
[M+Na-2H]-	220.99237	140.7
[M]+	200.01715	142.9
[M]-	200.01825	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe