CID 818873

Methyl 4-bromo-5-iodothiophene-3-carboxylate

Structural Information

Molecular Formula
C6H4BrIO2S
SMILES
COC(=O)C1=CSC(=C1Br)I
InChI
InChI=1S/C6H4BrIO2S/c1-10-6(9)3-2-11-5(8)4(3)7/h2H,1H3
InChIKey
HHYCJGXXVFIGRS-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-iodothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

345.816 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.82328 145.3
[M+Na]+ 368.80522 152.5
[M-H]- 344.80872 146.2
[M+NH4]+ 363.84982 164.6
[M+K]+ 384.77916 147.8
[M+H-H2O]+ 328.81326 142.8
[M+HCOO]- 390.81420 159.0
[M+CH3COO]- 404.82985 193.0
[M+Na-2H]- 366.79067 137.2
[M]+ 345.81545 164.1
[M]- 345.81655 164.1
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