CID 46864077

5-bromo-2-iodo-4-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6BrIO3
SMILES
COC1=C(C=C(C(=C1)I)C(=O)O)Br
InChI
InChI=1S/C8H6BrIO3/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3H,1H3,(H,11,12)
InChIKey
NYCLPOHLHGQJDV-UHFFFAOYSA-N
Compound name
5-bromo-2-iodo-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.8545 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.86178 152.7
[M+Na]+ 378.84372 158.2
[M-H]- 354.84722 151.6
[M+NH4]+ 373.88832 168.4
[M+K]+ 394.81766 153.6
[M+H-H2O]+ 338.85176 149.2
[M+HCOO]- 400.85270 168.1
[M+CH3COO]- 414.86835 196.1
[M+Na-2H]- 376.82917 146.5
[M]+ 355.85395 169.2
[M]- 355.85505 169.2
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

No patent data available for this compound.