CID 59765257

4-nitro-1h,3h-thieno[3,4-c]furan-1,3-dione

Structural Information

Molecular Formula
C6HNO5S
SMILES
C1=C2C(=C(S1)[N+](=O)[O-])C(=O)OC2=O
InChI
InChI=1S/C6HNO5S/c8-5-2-1-13-4(7(10)11)3(2)6(9)12-5/h1H
InChIKey
XYLLPTJEAUKCAF-UHFFFAOYSA-N
Compound name
4-nitrothieno[3,4-c]furan-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

198.95755 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.96483 136.6
[M+Na]+ 221.94677 146.9
[M-H]- 197.95027 143.3
[M+NH4]+ 216.99137 159.0
[M+K]+ 237.92071 142.4
[M+H-H2O]+ 181.95481 137.9
[M+HCOO]- 243.95575 158.0
[M+CH3COO]- 257.97140 173.4
[M+Na-2H]- 219.93222 141.9
[M]+ 198.95700 139.6
[M]- 198.95810 139.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe