CID 12431734

1-bromoheptan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

253
Patents

192.01498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02226 135.8
[M+Na]+ 215.00420 137.3
[M+NH4]+ 210.04880 140.3
[M+K]+ 230.97814 137.2
[M-H]- 191.00770 134.2
[M+Na-2H]- 212.98965 136.8
[M]+ 192.01443 134.2
[M]- 192.01553 134.2
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