CID 5892939

Nsc249303

Structural Information

Molecular Formula
C12H8N2O4S
SMILES
C1=CSC(=C1)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4S/c15-13(16)10-5-3-9(12(8-10)14(17)18)4-6-11-2-1-7-19-11/h1-8H/b6-4+
InChIKey
YBAXMZWUGOEWPM-GQCTYLIASA-N
Compound name
2-[(E)-2-(2,4-dinitrophenyl)ethenyl]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.02048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02776 164.4
[M+Na]+ 299.00970 169.9
[M-H]- 275.01320 171.2
[M+NH4]+ 294.05430 179.9
[M+K]+ 314.98364 157.6
[M+H-H2O]+ 259.01774 165.9
[M+HCOO]- 321.01868 186.0
[M+CH3COO]- 335.03433 184.4
[M+Na-2H]- 296.99515 168.9
[M]+ 276.01993 161.7
[M]- 276.02103 161.7
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