CID 65579

Pentabromoacetone

Structural Information

Molecular Formula
C3HBr5O
SMILES
C(C(=O)C(Br)(Br)Br)(Br)Br
InChI
InChI=1S/C3HBr5O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey
OEQPNRAFDGLBAW-UHFFFAOYSA-N
Compound name
1,1,1,3,3-pentabromopropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

57
Patents

447.59442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.60170 168.3
[M+Na]+ 470.58364 176.0
[M-H]- 446.58714 171.4
[M+NH4]+ 465.62824 176.2
[M+K]+ 486.55758 163.7
[M+H-H2O]+ 430.59168 185.3
[M+HCOO]- 492.59262 171.3
[M+CH3COO]- 506.60827 243.1
[M+Na-2H]- 468.56909 168.3
[M]+ 447.59387 198.1
[M]- 447.59497 198.1
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