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]+ 205.02226 133.6
[M+Na]+ 227.00420 141.7
[M-H]- 203.00770 139.4
[M+NH4]+ 222.04880 149.9
[M+K]+ 242.97814 135.2
[M+H-H2O]+ 187.01224 129.5
[M+HCOO]- 249.01318 151.4
[M+CH3COO]- 263.02883 187.6
[M+Na-2H]- 224.98965 138.5
[M]+ 204.01443 158.3
[M]- 204.01553 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.