CID 22568884

Ethyl 5-iodothiophene-3-carboxylate

Structural Information

Molecular Formula
C7H7IO2S
SMILES
CCOC(=O)C1=CSC(=C1)I
InChI
InChI=1S/C7H7IO2S/c1-2-10-7(9)5-3-6(8)11-4-5/h3-4H,2H2,1H3
InChIKey
KWUIVKFNXQGVSY-UHFFFAOYSA-N
Compound name
ethyl 5-iodothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

281.92114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.928416 145.6
[M+Na]+ 304.910358 147.7
[M-H]- 280.913864 143.0
[M+NH4]+ 299.954963 163.3
[M+K]+ 320.884298 151.9
[M+H-H2O]+ 264.918400 137.0
[M+HCOO]- 326.919341 160.6
[M+CH3COO]- 340.934991 185.3
[M+Na-2H]- 302.895806 134.8
[M]+ 281.92059142 146.9
[M]- 281.92168858 146.9
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