CID 44140114

Methyl 5-bromo-3-iodo-2-methoxybenzoate

Structural Information

Molecular Formula
C9H8BrIO3
SMILES
COC1=C(C=C(C=C1I)Br)C(=O)OC
InChI
InChI=1S/C9H8BrIO3/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11/h3-4H,1-2H3
InChIKey
QTHJSPLRNXOZPV-UHFFFAOYSA-N
Compound name
methyl 5-bromo-3-iodo-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

369.87015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.87743 155.6
[M+Na]+ 392.85937 161.2
[M-H]- 368.86287 155.7
[M+NH4]+ 387.90397 171.6
[M+K]+ 408.83331 157.3
[M+H-H2O]+ 352.86741 151.8
[M+HCOO]- 414.86835 172.2
[M+CH3COO]- 428.88400 200.4
[M+Na-2H]- 390.84482 149.5
[M]+ 369.86960 174.1
[M]- 369.87070 174.1
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