CID 3613951

18071-51-7

Structural Information

Molecular Formula
C8H6BrIO3
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)I)O
InChI
InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKey
VSSVFOUMITYFEN-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-hydroxy-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

355.8545 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.86178 152.7
[M+Na]+ 378.84372 158.3
[M-H]- 354.84722 151.7
[M+NH4]+ 373.88832 168.6
[M+K]+ 394.81766 153.7
[M+H-H2O]+ 338.85176 149.2
[M+HCOO]- 400.85270 168.2
[M+CH3COO]- 414.86835 195.5
[M+Na-2H]- 376.82917 146.6
[M]+ 355.85395 169.1
[M]- 355.85505 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe