CID 32475

Brn 0959661

Structural Information

Molecular Formula
C12H9NO2S2
SMILES
C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=CC=C3
InChI
InChI=1S/C12H9NO2S2/c14-11-9-10(17-7-6-16-9)12(15)13(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
FQEBEMGOPCBXPY-UHFFFAOYSA-N
Compound name
6-phenyl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

263.00748 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.01476 154.3
[M+Na]+ 285.99670 164.2
[M-H]- 262.00020 160.6
[M+NH4]+ 281.04130 173.5
[M+K]+ 301.97064 159.0
[M+H-H2O]+ 246.00474 148.8
[M+HCOO]- 308.00568 165.1
[M+CH3COO]- 322.02133 166.5
[M+Na-2H]- 283.98215 154.5
[M]+ 263.00693 155.1
[M]- 263.00803 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe