CID 50992830

844502-63-2

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CCOC(=O)C1=C(SC=C1C(=O)OC)N
InChI
InChI=1S/C9H11NO4S/c1-3-14-9(12)6-5(8(11)13-2)4-15-7(6)10/h4H,3,10H2,1-2H3
InChIKey
JPILDOOERAALDC-UHFFFAOYSA-N
Compound name
3-O-ethyl 4-O-methyl 2-aminothiophene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

229.04088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 149.3
[M+Na]+ 252.03010 157.3
[M-H]- 228.03360 153.1
[M+NH4]+ 247.07470 169.2
[M+K]+ 268.00404 156.0
[M+H-H2O]+ 212.03814 143.6
[M+HCOO]- 274.03908 168.7
[M+CH3COO]- 288.05473 188.5
[M+Na-2H]- 250.01555 147.9
[M]+ 229.04033 154.0
[M]- 229.04143 154.0
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