CID 9102277

877140-10-8

Structural Information

Molecular Formula
C14H13NO4S
SMILES
CCOC(=O)C1=C(C=C(S1)C2=CC3=C(C=C2)OCO3)N
InChI
InChI=1S/C14H13NO4S/c1-2-17-14(16)13-9(15)6-12(20-13)8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7,15H2,1H3
InChIKey
BALOEZMFLNGKMG-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-(1,3-benzodioxol-5-yl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05652 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 164.9
[M+Na]+ 314.04574 174.1
[M-H]- 290.04924 174.6
[M+NH4]+ 309.09034 182.9
[M+K]+ 330.01968 173.3
[M+H-H2O]+ 274.05378 160.6
[M+HCOO]- 336.05472 183.2
[M+CH3COO]- 350.07037 178.1
[M+Na-2H]- 312.03119 165.5
[M]+ 291.05597 170.8
[M]- 291.05707 170.8
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.