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]+ 190.053236 137.8
[M+Na]+ 212.035178 147.0
[M-H]- 188.038684 141.9
[M+NH4]+ 207.079783 159.7
[M+K]+ 228.009118 145.3
[M+H-H2O]+ 172.043220 132.9
[M+HCOO]- 234.044161 157.1
[M+CH3COO]- 248.059811 181.9
[M+Na-2H]- 210.020626 136.8
[M]+ 189.04541142 140.1
[M]- 189.04650858 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.