CID 84668634

1785550-68-6

Structural Information

Molecular Formula

C₄H₇BrO₂S

SMILES

C1C(CS1(=O)=O)CBr

InChI

InChI=1S/C4H7BrO2S/c5-1-4-2-8(6,7)3-4/h4H,1-3H2

InChIKey

GSTCKMBGUGAULZ-UHFFFAOYSA-N

Compound name

3-(bromomethyl)thietane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 197.93501 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]+	198.942286	109.7
[M+Na]+	220.924228	121.1
[M-H]-	196.927734	116.6
[M+NH4]+	215.968833	128.9
[M+K]+	236.898168	113.9
[M+H-H2O]+	180.932270	107.3
[M+HCOO]-	242.933211	126.1
[M+CH3COO]-	256.948861	180.4
[M+Na-2H]-	218.909676	117.6
[M]+	197.93446142	137.7
[M]-	197.93555858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe