CID 116140

2,6-dibromo-4-benzylresorcinol

Structural Information

Molecular Formula
C13H10Br2O2
SMILES
C1=CC=C(C=C1)CC2=CC(=C(C(=C2O)Br)O)Br
InChI
InChI=1S/C13H10Br2O2/c14-10-7-9(12(16)11(15)13(10)17)6-8-4-2-1-3-5-8/h1-5,7,16-17H,6H2
InChIKey
RDTWEWXCMORDTJ-UHFFFAOYSA-N
Compound name
4-benzyl-2,6-dibromobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.90475 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.91203 155.4
[M+Na]+ 378.89397 165.8
[M-H]- 354.89747 162.7
[M+NH4]+ 373.93857 171.7
[M+K]+ 394.86791 149.7
[M+H-H2O]+ 338.90201 163.1
[M+HCOO]- 400.90295 169.7
[M+CH3COO]- 414.91860 208.4
[M+Na-2H]- 376.87942 160.6
[M]+ 355.90420 188.7
[M]- 355.90530 188.7
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

No patent data available for this compound.