CID 21642

1-bromopinacolone

Structural Information

Molecular Formula
C6H11BrO
SMILES
CC(C)(C)C(=O)CBr
InChI
InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey
SAIRZMWXVJEBMO-UHFFFAOYSA-N
Compound name
1-bromo-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

2887
Patents

177.99933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.006606 131.9
[M+Na]+ 200.988548 143.3
[M-H]- 176.992054 135.4
[M+NH4]+ 196.033153 155.8
[M+K]+ 216.962488 133.8
[M+H-H2O]+ 160.996590 133.5
[M+HCOO]- 222.997531 151.2
[M+CH3COO]- 237.013181 179.6
[M+Na-2H]- 198.973996 139.4
[M]+ 177.99878142 151.0
[M]- 177.99987858 151.0
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