CID 165697716

2228535-88-2

Structural Information

Molecular Formula
C11H9BrO4
SMILES
C1C(=O)CC1(C2=C(C=CC(=C2)Br)O)C(=O)O
InChI
InChI=1S/C11H9BrO4/c12-6-1-2-9(14)8(3-6)11(10(15)16)4-7(13)5-11/h1-3,14H,4-5H2,(H,15,16)
InChIKey
OBCFZKFNAMEIPT-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-hydroxyphenyl)-3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.9684 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.97568 144.4
[M+Na]+ 306.95762 154.3
[M-H]- 282.96112 151.4
[M+NH4]+ 302.00222 158.3
[M+K]+ 322.93156 146.4
[M+H-H2O]+ 266.96566 140.6
[M+HCOO]- 328.96660 161.4
[M+CH3COO]- 342.98225 193.9
[M+Na-2H]- 304.94307 149.6
[M]+ 283.96785 169.8
[M]- 283.96895 169.8
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

No patent data available for this compound.