CID 21842350

155412-18-3

Structural Information

Molecular Formula
C9H15BrO
SMILES
C1CCCC(CC1)C(=O)CBr
InChI
InChI=1S/C9H15BrO/c10-7-9(11)8-5-3-1-2-4-6-8/h8H,1-7H2
InChIKey
BSEIUQKEQFKWLL-UHFFFAOYSA-N
Compound name
2-bromo-1-cycloheptylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

218.03062 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.037896 137.8
[M+Na]+ 241.019838 143.6
[M-H]- 217.023344 143.8
[M+NH4]+ 236.064443 157.9
[M+K]+ 256.993778 138.0
[M+H-H2O]+ 201.027880 138.7
[M+HCOO]- 263.028821 154.5
[M+CH3COO]- 277.044471 186.7
[M+Na-2H]- 239.005286 142.7
[M]+ 218.03007142 148.5
[M]- 218.03116858 148.5
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