CID 139417

13271-49-3

Structural Information

Molecular Formula
C8H11BrO
SMILES
CC1(CC(=CC(=O)C1)Br)C
InChI
InChI=1S/C8H11BrO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3
InChIKey
LPZGJNIBSGPOED-UHFFFAOYSA-N
Compound name
3-bromo-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

201.99933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.006606 132.5
[M+Na]+ 224.988548 144.5
[M-H]- 200.992054 139.2
[M+NH4]+ 220.033153 157.5
[M+K]+ 240.962488 134.4
[M+H-H2O]+ 184.996590 134.4
[M+HCOO]- 246.997531 152.6
[M+CH3COO]- 261.013181 182.6
[M+Na-2H]- 222.973996 140.3
[M]+ 201.99878142 149.8
[M]- 201.99987858 149.8
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