CID 3024851

Brn 2994103

Structural Information

Molecular Formula
C14H10Br2O4
SMILES
C1=CC=C(C=C1)CC2=C(C(=C(C(=C2Br)O)C(=O)O)O)Br
InChI
InChI=1S/C14H10Br2O4/c15-10-8(6-7-4-2-1-3-5-7)11(16)13(18)9(12(10)17)14(19)20/h1-5,17-18H,6H2,(H,19,20)
InChIKey
TXVVURSBMDUWGZ-UHFFFAOYSA-N
Compound name
4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.8946 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.90188 163.2
[M+Na]+ 422.88382 172.7
[M-H]- 398.88732 169.3
[M+NH4]+ 417.92842 177.2
[M+K]+ 438.85776 156.7
[M+H-H2O]+ 382.89186 170.0
[M+HCOO]- 444.89280 175.4
[M+CH3COO]- 458.90845 213.3
[M+Na-2H]- 420.86927 165.9
[M]+ 399.89405 196.5
[M]- 399.89515 196.5
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.