CID 12258439

1-bromo-5-chloropentan-2-one

Structural Information

Molecular Formula
C5H8BrClO
SMILES
C(CC(=O)CBr)CCl
InChI
InChI=1S/C5H8BrClO/c6-4-5(8)2-1-3-7/h1-4H2
InChIKey
VQIPXTITGUAIBB-UHFFFAOYSA-N
Compound name
1-bromo-5-chloropentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

197.94472 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.95200 131.3
[M+Na]+ 220.93394 143.6
[M-H]- 196.93744 134.6
[M+NH4]+ 215.97854 155.1
[M+K]+ 236.90788 131.8
[M+H-H2O]+ 180.94198 133.3
[M+HCOO]- 242.94292 148.1
[M+CH3COO]- 256.95857 180.8
[M+Na-2H]- 218.91939 138.6
[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

patents stripe