CID 12335729

Rac-(1r,3r,4r,6s)-3,4,7,7-tetrabromobicyclo[4.1.0]heptane

Structural Information

Molecular Formula
C7H8Br4
SMILES
C1[C@@H]2[C@@H](C2(Br)Br)C[C@H]([C@@H]1Br)Br
InChI
InChI=1S/C7H8Br4/c8-5-1-3-4(2-6(5)9)7(3,10)11/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey
LPUSFNNWTPCHBJ-JGWLITMVSA-N
Compound name
(1R,3R,4R,6S)-3,4,7,7-tetrabromobicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.73596 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.74324 156.1
[M+Na]+ 430.72518 163.8
[M-H]- 406.72868 161.1
[M+NH4]+ 425.76978 166.5
[M+K]+ 446.69912 150.8
[M+H-H2O]+ 390.73322 174.1
[M+HCOO]- 452.73416 160.9
[M+CH3COO]- 466.74981 235.0
[M+Na-2H]- 428.71063 158.7
[M]+ 407.73541 193.1
[M]- 407.73651 193.1
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.