CID 21118550

Ns00091344

Structural Information

Molecular Formula
C9H13BrO
SMILES
CCOC1=CC=CC(C1)(C)Br
InChI
InChI=1S/C9H13BrO/c1-3-11-8-5-4-6-9(2,10)7-8/h4-6H,3,7H2,1-2H3
InChIKey
VGKRHDPKJNVOIU-UHFFFAOYSA-N
Compound name
5-bromo-1-ethoxy-5-methylcyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.01498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.022256 137.8
[M+Na]+ 239.004198 149.2
[M-H]- 215.007704 144.3
[M+NH4]+ 234.048803 162.1
[M+K]+ 254.978138 139.3
[M+H-H2O]+ 199.012240 139.2
[M+HCOO]- 261.013181 158.8
[M+CH3COO]- 275.028831 184.9
[M+Na-2H]- 236.989646 146.5
[M]+ 216.01443142 157.1
[M]- 216.01552858 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.