CID 6861180

Sodium 5-chlorothiophene-2-sulfinate

Structural Information

Molecular Formula

C₄H₃ClO₂S₂

SMILES

C1=C(SC(=C1)Cl)S(=O)O

InChI

InChI=1S/C4H3ClO2S2/c5-3-1-2-4(8-3)9(6)7/h1-2H,(H,6,7)

InChIKey

FRTVDSHLRLSAFL-UHFFFAOYSA-N

Compound name

5-chlorothiophene-2-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 181.9263 Da
Monoisotopic Mass: 2.1
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]+	182.933576	130.3
[M+Na]+	204.915518	141.0
[M-H]-	180.919024	133.7
[M+NH4]+	199.960123	153.0
[M+K]+	220.889458	136.5
[M+H-H2O]+	164.923560	127.3
[M+HCOO]-	226.924501	139.6
[M+CH3COO]-	240.940151	171.8
[M+Na-2H]-	202.900966	130.3
[M]+	181.92575142	134.0
[M]-	181.92684858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe