CID 2740231

Methyl 5-nitrothiophene-3-carboxylate

Structural Information

Molecular Formula
C6H5NO4S
SMILES
COC(=O)C1=CSC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO4S/c1-11-6(8)4-2-5(7(9)10)12-3-4/h2-3H,1H3
InChIKey
NXVKWUOGNGQZTR-UHFFFAOYSA-N
Compound name
methyl 5-nitrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

186.99393 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.00121 134.9
[M+Na]+ 209.98315 145.3
[M+NH4]+ 205.02775 142.7
[M+K]+ 225.95709 143.6
[M-H]- 185.98665 136.5
[M+Na-2H]- 207.96860 138.8
[M]+ 186.99338 136.9
[M]- 186.99448 136.9
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