CID 36823

34419-05-1

Structural Information

Molecular Formula

C₇H₇NO₂S₂

SMILES

CN1C(=O)C2=C(C1=O)SCCS2

InChI

InChI=1S/C7H7NO2S2/c1-8-6(9)4-5(7(8)10)12-3-2-11-4/h2-3H2,1H3

InChIKey

INNXFNOPKIFUDJ-UHFFFAOYSA-N

Compound name

6-methyl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 200.99182 Da
Monoisotopic Mass: 0.7
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]+	201.99910	137.8
[M+Na]+	223.98104	148.0
[M-H]-	199.98454	141.2
[M+NH4]+	219.02564	159.7
[M+K]+	239.95498	144.6
[M+H-H2O]+	183.98908	133.6
[M+HCOO]-	245.99002	148.2
[M+CH3COO]-	260.00567	180.9
[M+Na-2H]-	221.96649	137.8
[M]+	200.99127	139.2
[M]-	200.99237	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe