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

6
Patents

234.9973 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.00458 148.8
[M+Na]+ 257.98652 158.1
[M-H]- 233.99002 152.4
[M+NH4]+ 253.03112 168.4
[M+K]+ 273.96046 154.8
[M+H-H2O]+ 217.99456 143.7
[M+HCOO]- 279.99550 162.5
[M+CH3COO]- 294.01115 186.7
[M+Na-2H]- 255.97197 148.6
[M]+ 234.99675 152.9
[M]- 234.99785 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