CID 2778572

175201-73-7

Structural Information

Molecular Formula
C7H9NO4S2
SMILES
COC(=O)C1=C(C(=CS1)S(=O)(=O)C)N
InChI
InChI=1S/C7H9NO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,8H2,1-2H3
InChIKey
ZFMCGKFMQDQBLY-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

234.9973 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.004576 148.8
[M+Na]+ 257.986518 158.1
[M-H]- 233.990024 152.4
[M+NH4]+ 253.031123 168.4
[M+K]+ 273.960458 154.8
[M+H-H2O]+ 217.994560 143.7
[M+HCOO]- 279.995501 162.5
[M+CH3COO]- 294.011151 186.7
[M+Na-2H]- 255.971966 148.6
[M]+ 234.99675142 152.9
[M]- 234.99784858 152.9
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