CID 43135430

1,3-dibromo-2-(3-bromopropoxy)benzene

Structural Information

Molecular Formula
C9H9Br3O
SMILES
C1=CC(=C(C(=C1)Br)OCCCBr)Br
InChI
InChI=1S/C9H9Br3O/c10-5-2-6-13-9-7(11)3-1-4-8(9)12/h1,3-4H,2,5-6H2
InChIKey
LMRBFBUUUIQJQA-UHFFFAOYSA-N
Compound name
1,3-dibromo-2-(3-bromopropoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

369.82034 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.82762 142.0
[M+Na]+ 392.80956 150.0
[M-H]- 368.81306 147.5
[M+NH4]+ 387.85416 156.8
[M+K]+ 408.78350 134.8
[M+H-H2O]+ 352.81760 156.9
[M+HCOO]- 414.81854 152.6
[M+CH3COO]- 428.83419 221.4
[M+Na-2H]- 390.79501 147.6
[M]+ 369.81979 183.8
[M]- 369.82089 183.8
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

patents stripe