CID 85644128

1-bromo-3-chloro-3-methylbutan-2-one

Structural Information

Molecular Formula
C5H8BrClO
SMILES
CC(C)(C(=O)CBr)Cl
InChI
InChI=1S/C5H8BrClO/c1-5(2,7)4(8)3-6/h3H2,1-2H3
InChIKey
CKUTVTHQFQALDD-UHFFFAOYSA-N
Compound name
1-bromo-3-chloro-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.94472 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.95200 131.8
[M+Na]+ 220.93394 144.5
[M-H]- 196.93744 135.4
[M+NH4]+ 215.97854 155.7
[M+K]+ 236.90788 133.0
[M+H-H2O]+ 180.94198 134.3
[M+HCOO]- 242.94292 147.2
[M+CH3COO]- 256.95857 181.0
[M+Na-2H]- 218.91939 139.6
[M]+ 197.94417 152.3
[M]- 197.94527 152.3
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.