CID 11978698

2,3,4,5-tetrabromo-6-(3,5-dibromo-2-methoxyphenoxy)phenol

Structural Information

Molecular Formula
C13H6Br6O3
SMILES
COC1=C(C=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)O
InChI
InChI=1S/C13H6Br6O3/c1-21-12-5(15)2-4(14)3-6(12)22-13-10(19)8(17)7(16)9(18)11(13)20/h2-3,20H,1H3
InChIKey
PIKRCPZZFYHEJP-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-(3,5-dibromo-2-methoxyphenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

683.54175 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.54903 182.0
[M+Na]+ 706.53097 191.0
[M-H]- 682.53447 185.7
[M+NH4]+ 701.57557 187.3
[M+K]+ 722.50491 180.8
[M+H-H2O]+ 666.53901 195.6
[M+HCOO]- 728.53995 184.3
[M+CH3COO]- 742.55560 252.0
[M+Na-2H]- 704.51642 179.8
[M]+ 683.54120 203.0
[M]- 683.54230 203.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe