CID 48092

66827-51-8

Structural Information

Molecular Formula
C20H30BrNO2
SMILES
CCN(CC)CC(C)(C)COC(=O)C(CC(=C)Br)C1=CC=CC=C1
InChI
InChI=1S/C20H30BrNO2/c1-6-22(7-2)14-20(4,5)15-24-19(23)18(13-16(3)21)17-11-9-8-10-12-17/h8-12,18H,3,6-7,13-15H2,1-2,4-5H3
InChIKey
ULBPJZCMKCOMJF-UHFFFAOYSA-N
Compound name
[3-(diethylamino)-2,2-dimethylpropyl] 4-bromo-2-phenylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.146 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15328 193.5
[M+Na]+ 418.13522 198.9
[M-H]- 394.13872 199.2
[M+NH4]+ 413.17982 208.5
[M+K]+ 434.10916 188.0
[M+H-H2O]+ 378.14326 191.2
[M+HCOO]- 440.14420 209.7
[M+CH3COO]- 454.15985 224.5
[M+Na-2H]- 416.12067 193.4
[M]+ 395.14545 215.0
[M]- 395.14655 215.0
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.