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

29
Patents

218.03062 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03790 137.8
[M+Na]+ 241.01984 143.6
[M-H]- 217.02334 143.8
[M+NH4]+ 236.06444 157.9
[M+K]+ 256.99378 138.0
[M+H-H2O]+ 201.02788 138.7
[M+HCOO]- 263.02882 154.5
[M+CH3COO]- 277.04447 186.7
[M+Na-2H]- 239.00529 142.7
[M]+ 218.03007 148.5
[M]- 218.03117 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