CID 30573

Brn 2385520

Structural Information

Molecular Formula
C21H33BrO
SMILES
CCCCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCC2
InChI
InChI=1S/C21H33BrO/c1-2-3-4-5-6-9-16-23-21(17-22)20-14-12-19(13-15-20)18-10-7-8-11-18/h12-15,18,21H,2-11,16-17H2,1H3
InChIKey
XMQUNVBBVDFHCX-UHFFFAOYSA-N
Compound name
1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.17148 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17876 196.3
[M+Na]+ 403.16070 201.7
[M-H]- 379.16420 203.2
[M+NH4]+ 398.20530 213.4
[M+K]+ 419.13464 189.2
[M+H-H2O]+ 363.16874 194.4
[M+HCOO]- 425.16968 212.9
[M+CH3COO]- 439.18533 215.6
[M+Na-2H]- 401.14615 194.6
[M]+ 380.17093 215.2
[M]- 380.17203 215.2
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.