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

36
Patents

229.04088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 149.3
[M+Na]+ 252.030098 157.3
[M-H]- 228.033604 153.1
[M+NH4]+ 247.074703 169.2
[M+K]+ 268.004038 156.0
[M+H-H2O]+ 212.038140 143.6
[M+HCOO]- 274.039081 168.7
[M+CH3COO]- 288.054731 188.5
[M+Na-2H]- 250.015546 147.9
[M]+ 229.04033142 154.0
[M]- 229.04142858 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