CID 79908

5832-01-9

Structural Information

Molecular Formula
C6H5NO4S
SMILES
COC(=O)C1=CC=C(S1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
InChIKey
ROZWUNOYMSUTKS-UHFFFAOYSA-N
Compound name
methyl 5-nitrothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

186.99393 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.001206 136.4
[M+Na]+ 209.983148 144.4
[M-H]- 185.986654 140.8
[M+NH4]+ 205.027753 157.4
[M+K]+ 225.957088 139.5
[M+H-H2O]+ 169.991190 135.6
[M+HCOO]- 231.992131 157.9
[M+CH3COO]- 246.007781 171.7
[M+Na-2H]- 207.968596 140.0
[M]+ 186.99338142 138.1
[M]- 186.99447858 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

literature stripe

Patent stripe

patents stripe