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 136.4
[M+Na]+ 209.98315 144.4
[M-H]- 185.98665 140.8
[M+NH4]+ 205.02775 157.4
[M+K]+ 225.95709 139.5
[M+H-H2O]+ 169.99119 135.6
[M+HCOO]- 231.99213 157.9
[M+CH3COO]- 246.00778 171.7
[M+Na-2H]- 207.96860 140.0
[M]+ 186.99338 138.1
[M]- 186.99448 138.1
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