CID 80612

5-bromovanillic acid

Structural Information

Molecular Formula
C8H7BrO4
SMILES
COC1=C(C(=CC(=C1)C(=O)O)Br)O
InChI
InChI=1S/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
InChIKey
FGOVBTMEPVEFCJ-UHFFFAOYSA-N
Compound name
3-bromo-4-hydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

245.95277 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.960046 140.2
[M+Na]+ 268.941988 152.3
[M-H]- 244.945494 144.6
[M+NH4]+ 263.986593 160.1
[M+K]+ 284.915928 141.7
[M+H-H2O]+ 228.950030 140.5
[M+HCOO]- 290.950971 159.5
[M+CH3COO]- 304.966621 185.3
[M+Na-2H]- 266.927436 145.6
[M]+ 245.95222142 159.8
[M]- 245.95331858 159.8
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