CID 73011163

125088-75-7

Structural Information

Molecular Formula
C7H11NO3S
SMILES
CC1=C(C(S(=O)C1)C(=O)OC)N
InChI
InChI=1S/C7H11NO3S/c1-4-3-12(10)6(5(4)8)7(9)11-2/h6H,3,8H2,1-2H3
InChIKey
UQVYGOMIXXOFMC-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-methyl-1-oxo-2,5-dihydrothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04596 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05324 137.8
[M+Na]+ 212.03518 147.0
[M-H]- 188.03868 141.9
[M+NH4]+ 207.07978 159.7
[M+K]+ 228.00912 145.3
[M+H-H2O]+ 172.04322 132.9
[M+HCOO]- 234.04416 157.1
[M+CH3COO]- 248.05981 181.9
[M+Na-2H]- 210.02063 136.8
[M]+ 189.04541 140.1
[M]- 189.04651 140.1
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

No patent data available for this compound.