CID 170062

Benzene, pentabromo(phenylmethoxy)-

Structural Information

Molecular Formula
C13H7Br5O
SMILES
C1=CC=C(C=C1)COC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
InChI
InChI=1S/C13H7Br5O/c14-8-9(15)11(17)13(12(18)10(8)16)19-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
SMSGVBSSPGZMES-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-phenylmethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.64136 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.64864 169.7
[M+Na]+ 596.63058 176.5
[M-H]- 572.63408 173.7
[M+NH4]+ 591.67518 176.6
[M+K]+ 612.60452 165.7
[M+H-H2O]+ 556.63862 187.2
[M+HCOO]- 618.63956 173.1
[M+CH3COO]- 632.65521 247.4
[M+Na-2H]- 594.61603 169.5
[M]+ 573.64081 200.5
[M]- 573.64191 200.5
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

patents stripe