CID 268933

31273-51-5

Structural Information

Molecular Formula
C12H8N2O3S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2C13C(O3)(C#N)C#N
InChI
InChI=1S/C12H8N2O3S/c13-7-11(8-14)12(17-11)5-6-18(15,16)10-4-2-1-3-9(10)12/h1-4H,5-6H2
InChIKey
RPYAESFRQQQDGC-UHFFFAOYSA-N
Compound name
1,1-dioxospiro[2,3-dihydrothiochromene-4,3'-oxirane]-2',2'-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

260.02557 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03285 166.9
[M+Na]+ 283.01479 188.7
[M-H]- 259.01829 177.3
[M+NH4]+ 278.05939 182.4
[M+K]+ 298.98873 177.7
[M+H-H2O]+ 243.02283 158.6
[M+HCOO]- 305.02377 176.9
[M+CH3COO]- 319.03942 177.8
[M+Na-2H]- 281.00024 174.5
[M]+ 260.02502 167.0
[M]- 260.02612 167.0
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

No patent data available for this compound.