CID 13643667

99717-56-3

Structural Information

Molecular Formula
C9H6Br4O
SMILES
C=C(COC1=C(C=C(C=C1Br)Br)Br)Br
InChI
InChI=1S/C9H6Br4O/c1-5(10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,1,4H2
InChIKey
RLPZXGWCSHFKJI-UHFFFAOYSA-N
Compound name
1,3,5-tribromo-2-(2-bromoprop-2-enoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

445.7152 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.72248 151.1
[M+Na]+ 468.70442 157.5
[M-H]- 444.70792 155.3
[M+NH4]+ 463.74902 161.5
[M+K]+ 484.67836 144.2
[M+H-H2O]+ 428.71246 169.2
[M+HCOO]- 490.71340 156.8
[M+CH3COO]- 504.72905 236.4
[M+Na-2H]- 466.68987 153.4
[M]+ 445.71465 189.8
[M]- 445.71575 189.8
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