CID 79295

2,4-dinitrothiophene

Structural Information

Molecular Formula
C4H2N2O4S
SMILES
C1=C(SC=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H2N2O4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H
InChIKey
RZKBGZBDWAUWMC-UHFFFAOYSA-N
Compound name
2,4-dinitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

98
Patents

173.97353 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.98081 134.3
[M+Na]+ 196.96275 141.3
[M-H]- 172.96625 138.5
[M+NH4]+ 192.00735 154.0
[M+K]+ 212.93669 132.0
[M+H-H2O]+ 156.97079 137.6
[M+HCOO]- 218.97173 156.8
[M+CH3COO]- 232.98738 165.7
[M+Na-2H]- 194.94820 140.8
[M]+ 173.97298 131.6
[M]- 173.97408 131.6
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

patents stripe