CID 25202947

4-bromoisophthalate

Structural Information

Molecular Formula
C8H9BrO4
SMILES
C1=CC(=C(C=C1C(O)O)C(O)O)Br
InChI
InChI=1S/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H
InChIKey
ZFQIFTVNBILHJT-UHFFFAOYSA-N
Compound name
[4-bromo-3-(dihydroxymethyl)phenyl]methanediol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

247.96841 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.97569 145.0
[M+Na]+ 270.95763 154.7
[M-H]- 246.96113 146.3
[M+NH4]+ 266.00223 163.1
[M+K]+ 286.93157 143.4
[M+H-H2O]+ 230.96567 145.3
[M+HCOO]- 292.96661 160.2
[M+CH3COO]- 306.98226 181.4
[M+Na-2H]- 268.94308 148.5
[M]+ 247.96786 160.7
[M]- 247.96896 160.7
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