CID 13782678

1,1,1,3,3,3-hexabromoacetone

Structural Information

Molecular Formula
C3Br6O
SMILES
C(=O)(C(Br)(Br)Br)C(Br)(Br)Br
InChI
InChI=1S/C3Br6O/c4-2(5,6)1(10)3(7,8)9
InChIKey
IHAWQAMKUMLDIT-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexabromopropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

680
Patents

525.50494 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.51222 185.8
[M+Na]+ 548.49416 195.8
[M-H]- 524.49766 189.4
[M+NH4]+ 543.53876 191.9
[M+K]+ 564.46810 184.4
[M+H-H2O]+ 508.50220 199.5
[M+HCOO]- 570.50314 188.1
[M+CH3COO]- 584.51879 249.5
[M+Na-2H]- 546.47961 183.8
[M]+ 525.50439 206.3
[M]- 525.50549 206.3
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