CID 165999703

1-bromo-3-cyclobutylbutan-2-one

Structural Information

Molecular Formula
C8H13BrO
SMILES
CC(C1CCC1)C(=O)CBr
InChI
InChI=1S/C8H13BrO/c1-6(8(10)5-9)7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKey
LHJIBNUUMAIUKP-UHFFFAOYSA-N
Compound name
1-bromo-3-cyclobutylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.01498 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022256 133.6
[M+Na]+ 227.004198 141.7
[M-H]- 203.007704 139.4
[M+NH4]+ 222.048803 149.9
[M+K]+ 242.978138 135.2
[M+H-H2O]+ 187.012240 129.5
[M+HCOO]- 249.013181 151.4
[M+CH3COO]- 263.028831 187.6
[M+Na-2H]- 224.989646 138.5
[M]+ 204.01443142 158.3
[M]- 204.01552858 158.3
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.