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]+ 277.027756 164.4
[M+Na]+ 299.009698 169.9
[M-H]- 275.013204 171.2
[M+NH4]+ 294.054303 179.9
[M+K]+ 314.983638 157.6
[M+H-H2O]+ 259.017740 165.9
[M+HCOO]- 321.018681 186.0
[M+CH3COO]- 335.034331 184.4
[M+Na-2H]- 296.995146 168.9
[M]+ 276.01993142 161.7
[M]- 276.02102858 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