CID 97760

49592-61-2

Structural Information

Molecular Formula

C₄H₇ClO₃S

SMILES

C1C(C(CS1(=O)=O)Cl)O

InChI

InChI=1S/C4H7ClO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2

InChIKey

OIPVZGSYIJYEGU-UHFFFAOYSA-N

Compound name

4-chloro-1,1-dioxothiolan-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 28
Patents: 169.98044 Da
Monoisotopic Mass: -0.6
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]+	170.98772	127.1
[M+Na]+	192.96966	137.8
[M-H]-	168.97316	130.4
[M+NH4]+	188.01426	152.3
[M+K]+	208.94360	134.5
[M+H-H2O]+	152.97770	125.3
[M+HCOO]-	214.97864	140.7
[M+CH3COO]-	228.99429	168.5
[M+Na-2H]-	190.95511	129.8
[M]+	169.97989	129.2
[M]-	169.98099	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe