CID 118216

35109-60-5

Structural Information

Molecular Formula
C9H7Br5O
SMILES
C1=C(C=C(C(=C1Br)OCC(CBr)Br)Br)Br
InChI
InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2
InChIKey
QXWYPAKUEHGJSG-UHFFFAOYSA-N
Compound name
1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

32
Patents

525.64136 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.64864 167.3
[M+Na]+ 548.63058 174.5
[M-H]- 524.63408 170.9
[M+NH4]+ 543.67518 174.7
[M+K]+ 564.60452 163.0
[M+H-H2O]+ 508.63862 184.6
[M+HCOO]- 570.63956 170.7
[M+CH3COO]- 584.65521 245.9
[M+Na-2H]- 546.61603 167.3
[M]+ 525.64081 198.0
[M]- 525.64191 198.0
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