CID 30574

Brn 2385513

Structural Information

Molecular Formula
C21H33BrO
SMILES
CCCCC(CC)COC(CBr)C1=CC=C(C=C1)C2CCCC2
InChI
InChI=1S/C21H33BrO/c1-3-5-8-17(4-2)16-23-21(15-22)20-13-11-19(12-14-20)18-9-6-7-10-18/h11-14,17-18,21H,3-10,15-16H2,1-2H3
InChIKey
BHVWTVKOTBMWHO-UHFFFAOYSA-N
Compound name
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.17148 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17876 197.1
[M+Na]+ 403.16070 202.2
[M-H]- 379.16420 204.1
[M+NH4]+ 398.20530 214.2
[M+K]+ 419.13464 190.2
[M+H-H2O]+ 363.16874 195.3
[M+HCOO]- 425.16968 212.8
[M+CH3COO]- 439.18533 216.4
[M+Na-2H]- 401.14615 194.3
[M]+ 380.17093 215.5
[M]- 380.17203 215.5
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.