CID 21629585

Methyl 3-bromo-4,5-dihydroxybenzoate

Structural Information

Molecular Formula
C8H7BrO4
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)O)O
InChI
InChI=1S/C8H7BrO4/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,10-11H,1H3
InChIKey
TZTKLMUXAITOOF-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4,5-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

245.95277 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.96005 140.4
[M+Na]+ 268.94199 152.6
[M-H]- 244.94549 144.9
[M+NH4]+ 263.98659 160.4
[M+K]+ 284.91593 142.0
[M+H-H2O]+ 228.95003 140.7
[M+HCOO]- 290.95097 159.7
[M+CH3COO]- 304.96662 184.7
[M+Na-2H]- 266.92744 145.8
[M]+ 245.95222 160.0
[M]- 245.95332 160.0
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