CID 268883

Nsc109361

Structural Information

Molecular Formula
C11H5NO3S2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C(S2)C=CS3
InChI
InChI=1S/C11H5NO3S2/c13-10-7-5-6(12(14)15)1-2-8(7)17-9-3-4-16-11(9)10/h1-5H
InChIKey
GOIKLKDFDSEHJA-UHFFFAOYSA-N
Compound name
7-nitrothieno[3,2-b]thiochromen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.9711 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.97838 149.6
[M+Na]+ 285.96032 160.7
[M-H]- 261.96382 156.1
[M+NH4]+ 281.00492 170.2
[M+K]+ 301.93426 151.5
[M+H-H2O]+ 245.96836 149.2
[M+HCOO]- 307.96930 165.9
[M+CH3COO]- 321.98495 186.8
[M+Na-2H]- 283.94577 156.7
[M]+ 262.97055 153.3
[M]- 262.97165 153.3
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

No patent data available for this compound.