CID 11194868

7-bromoheptan-2-one

Structural Information

Molecular Formula
C7H13BrO
SMILES
CC(=O)CCCCCBr
InChI
InChI=1S/C7H13BrO/c1-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey
OBHYAAHXAGULJT-UHFFFAOYSA-N
Compound name
7-bromoheptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

192.01498 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.022256 136.2
[M+Na]+ 215.004198 146.6
[M-H]- 191.007704 139.1
[M+NH4]+ 210.048803 159.4
[M+K]+ 230.978138 136.6
[M+H-H2O]+ 175.012240 136.9
[M+HCOO]- 237.013181 156.6
[M+CH3COO]- 251.028831 182.8
[M+Na-2H]- 212.989646 142.6
[M]+ 192.01443142 156.2
[M]- 192.01552858 156.2
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