CID 726975

Methyl 3,5-dibromo-4-hydroxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

307.86838 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.87566 139.9
[M+Na]+ 330.85760 151.3
[M-H]- 306.86110 146.0
[M+NH4]+ 325.90220 158.4
[M+K]+ 346.83154 136.2
[M+H-H2O]+ 290.86564 147.8
[M+HCOO]- 352.86658 155.2
[M+CH3COO]- 366.88223 202.4
[M+Na-2H]- 328.84305 145.7
[M]+ 307.86783 174.8
[M]- 307.86893 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

No literature data available for this compound.

Patent stripe

patents stripe