CID 365156

Nsc632253

Structural Information

Molecular Formula
C17H12Br2O7
SMILES
COC1=C(C=C(C=C1Br)C(=O)C2=CC(=C(C(=C2)Br)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C17H12Br2O7/c1-25-14-9(16(21)22)3-7(5-11(14)18)13(20)8-4-10(17(23)24)15(26-2)12(19)6-8/h3-6H,1-2H3,(H,21,22)(H,23,24)
InChIKey
VVFQXRAEYOHJOF-UHFFFAOYSA-N
Compound name
3-bromo-5-(3-bromo-5-carboxy-4-methoxybenzoyl)-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.895 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.90228 175.3
[M+Na]+ 508.88422 183.7
[M-H]- 484.88772 182.2
[M+NH4]+ 503.92882 186.6
[M+K]+ 524.85816 169.8
[M+H-H2O]+ 468.89226 180.9
[M+HCOO]- 530.89320 186.7
[M+CH3COO]- 544.90885 228.1
[M+Na-2H]- 506.86967 175.2
[M]+ 485.89445 212.0
[M]- 485.89555 212.0
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.