CID 624217

Methyl 3,5-dibromo-2-hydroxybenzoate

Structural Information

Molecular Formula
C8H6Br2O3
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)Br)O
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKey
KISQISIKTRRMOX-UHFFFAOYSA-N
Compound name
methyl 3,5-dibromo-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

307.86838 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.875656 139.9
[M+Na]+ 330.857598 151.3
[M-H]- 306.861104 146.0
[M+NH4]+ 325.902203 158.4
[M+K]+ 346.831538 136.2
[M+H-H2O]+ 290.865640 147.8
[M+HCOO]- 352.866581 155.2
[M+CH3COO]- 366.882231 202.4
[M+Na-2H]- 328.843046 145.7
[M]+ 307.86783142 174.8
[M]- 307.86892858 174.8
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