CID 22633628

4-(bromomethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C7H11BrO
SMILES
C1CC(=O)CCC1CBr
InChI
InChI=1S/C7H11BrO/c8-5-6-1-3-7(9)4-2-6/h6H,1-5H2
InChIKey
TXKUIDPIVDLMHW-UHFFFAOYSA-N
Compound name
4-(bromomethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

189.99933 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.006606 133.8
[M+Na]+ 212.988548 143.5
[M-H]- 188.992054 139.5
[M+NH4]+ 208.033153 156.9
[M+K]+ 228.962488 133.5
[M+H-H2O]+ 172.996590 134.7
[M+HCOO]- 234.997531 152.7
[M+CH3COO]- 249.013181 179.5
[M+Na-2H]- 210.973996 140.4
[M]+ 189.99878142 148.6
[M]- 189.99987858 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe