CID 99822

53336-42-8

Structural Information

Molecular Formula

C₄H₅BrO₂S

SMILES

C1C(C=CS1(=O)=O)Br

InChI

InChI=1S/C4H5BrO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3H2

InChIKey

OFHNLUNDNLABJQ-UHFFFAOYSA-N

Compound name

3-bromo-2,3-dihydrothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 195.91936 Da
Monoisotopic Mass: 0.4
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]+	196.92664	120.9
[M+Na]+	218.90858	135.7
[M-H]-	194.91208	128.5
[M+NH4]+	213.95318	148.4
[M+K]+	234.88252	125.3
[M+H-H2O]+	178.91662	123.7
[M+HCOO]-	240.91756	140.0
[M+CH3COO]-	254.93321	174.8
[M+Na-2H]-	216.89403	127.9
[M]+	195.91881	141.6
[M]-	195.91991	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe