CID 494786

Nsc631808

Structural Information

Molecular Formula

C₇H₁₀O₂S

SMILES

C1CCC2C(C1)OC(=S)O2

InChI

InChI=1S/C7H10O2S/c10-7-8-5-3-1-2-4-6(5)9-7/h5-6H,1-4H2

InChIKey

ZSSRBNNSYVEHJT-UHFFFAOYSA-N

Compound name

3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 158.04015 Da
Monoisotopic Mass: 2.2
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]+	159.04743	129.2
[M+Na]+	181.02937	136.6
[M-H]-	157.03287	134.7
[M+NH4]+	176.07397	151.0
[M+K]+	197.00331	137.2
[M+H-H2O]+	141.03741	125.4
[M+HCOO]-	203.03835	143.3
[M+CH3COO]-	217.05400	143.0
[M+Na-2H]-	179.01482	133.3
[M]+	158.03960	128.4
[M]-	158.04070	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.