CID 222575

2-bromo-2,4-dimethylpentan-3-one

Structural Information

Molecular Formula
C7H13BrO
SMILES
CC(C)C(=O)C(C)(C)Br
InChI
InChI=1S/C7H13BrO/c1-5(2)6(9)7(3,4)8/h5H,1-4H3
InChIKey
PSQRABHKSDZETF-UHFFFAOYSA-N
Compound name
2-bromo-2,4-dimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

192.01498 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02226 136.3
[M+Na]+ 215.00420 147.0
[M-H]- 191.00770 139.7
[M+NH4]+ 210.04880 159.6
[M+K]+ 230.97814 137.7
[M+H-H2O]+ 175.01224 137.7
[M+HCOO]- 237.01318 154.4
[M+CH3COO]- 251.02883 183.8
[M+Na-2H]- 212.98965 142.2
[M]+ 192.01443 155.3
[M]- 192.01553 155.3
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