CID 59014058

Methyl 4-iodo-5-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C7H7IO2S
SMILES
CC1=C(C=C(S1)C(=O)OC)I
InChI
InChI=1S/C7H7IO2S/c1-4-5(8)3-6(11-4)7(9)10-2/h3H,1-2H3
InChIKey
KZNQIXNXLRMRIH-UHFFFAOYSA-N
Compound name
methyl 4-iodo-5-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

281.92114 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.928416 143.9
[M+Na]+ 304.910358 146.8
[M-H]- 280.913864 141.7
[M+NH4]+ 299.954963 161.9
[M+K]+ 320.884298 151.0
[M+H-H2O]+ 264.918400 135.6
[M+HCOO]- 326.919341 158.9
[M+CH3COO]- 340.934991 186.4
[M+Na-2H]- 302.895806 132.6
[M]+ 281.92059142 145.6
[M]- 281.92168858 145.6
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