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

30
Patents

281.92114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.92842 145.6
[M+Na]+ 304.91036 147.7
[M-H]- 280.91386 143.0
[M+NH4]+ 299.95496 163.3
[M+K]+ 320.88430 151.9
[M+H-H2O]+ 264.91840 137.0
[M+HCOO]- 326.91934 160.6
[M+CH3COO]- 340.93499 185.3
[M+Na-2H]- 302.89581 134.8
[M]+ 281.92059 146.9
[M]- 281.92169 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