CID 6455269

Einecs 266-208-0

Structural Information

Molecular Formula
C29H14Br14O2
SMILES
CC(C)(C1=CC(=C(C(=C1)Br)OCC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)C3=CC(=C(C(=C3)Br)OCC4=C(C(=C(C(=C4Br)Br)Br)Br)Br)Br
InChI
InChI=1S/C29H14Br14O2/c1-29(2,9-3-13(30)27(14(31)4-9)44-7-11-17(34)21(38)25(42)22(39)18(11)35)10-5-15(32)28(16(33)6-10)45-8-12-19(36)23(40)26(43)24(41)20(12)37/h3-6H,7-8H2,1-2H3
InChIKey
CAGMCUQGHVJVQG-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-[[2,6-dibromo-4-[2-[3,5-dibromo-4-[(2,3,4,5,6-pentabromophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1498.956 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1499.9633 113.7
[M+Na]+ 1521.9452 113.9
[M-H]- 1497.9487 113.8
[M+NH4]+ 1516.9898 113.8
[M+K]+ 1537.9192 113.8
[M+H-H2O]+ 1481.9533 113.8
[M+HCOO]- 1543.9542 113.8
[M+CH3COO]- 1557.9699 254.2
[M+Na-2H]- 1519.9307 113.7
[M]+ 1498.9555 113.8
[M]- 1498.9565 113.8
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.