CID 4147608

2-bromo-2,4,4-trimethyl-3-pentanone

Structural Information

Molecular Formula
C8H15BrO
SMILES
CC(C)(C)C(=O)C(C)(C)Br
InChI
InChI=1S/C8H15BrO/c1-7(2,3)6(10)8(4,5)9/h1-5H3
InChIKey
CLUHREPHOLNVFF-UHFFFAOYSA-N
Compound name
2-bromo-2,4,4-trimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

206.03062 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03790 140.6
[M+Na]+ 229.01984 151.7
[M-H]- 205.02334 144.1
[M+NH4]+ 224.06444 163.6
[M+K]+ 244.99378 142.1
[M+H-H2O]+ 189.02788 142.4
[M+HCOO]- 251.02882 157.9
[M+CH3COO]- 265.04447 185.6
[M+Na-2H]- 227.00529 147.8
[M]+ 206.03007 160.0
[M]- 206.03117 160.0
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