CID 313129

6-bromo-2,2-dimethylcyclohexan-1-one

Structural Information

Molecular Formula
C8H13BrO
SMILES
CC1(CCCC(C1=O)Br)C
InChI
InChI=1S/C8H13BrO/c1-8(2)5-3-4-6(9)7(8)10/h6H,3-5H2,1-2H3
InChIKey
NQKPKIZHPZWYJJ-UHFFFAOYSA-N
Compound name
6-bromo-2,2-dimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

204.01498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.02226 135.0
[M+Na]+ 227.00420 146.0
[M-H]- 203.00770 141.3
[M+NH4]+ 222.04880 159.8
[M+K]+ 242.97814 136.1
[M+H-H2O]+ 187.01224 136.9
[M+HCOO]- 249.01318 153.6
[M+CH3COO]- 263.02883 183.0
[M+Na-2H]- 224.98965 141.7
[M]+ 204.01443 150.9
[M]- 204.01553 150.9
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