CID 30576

Brn 2383064

Structural Information

Molecular Formula
C20H31BrO
SMILES
CCCCCCOC(CBr)C1=CC=C(C=C1)C2CCCCC2
InChI
InChI=1S/C20H31BrO/c1-2-3-4-8-15-22-20(16-21)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h11-14,17,20H,2-10,15-16H2,1H3
InChIKey
GIGMFWUAGKVVPT-UHFFFAOYSA-N
Compound name
1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15582 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16310 188.3
[M+Na]+ 389.14504 192.9
[M-H]- 365.14854 195.0
[M+NH4]+ 384.18964 204.1
[M+K]+ 405.11898 180.8
[M+H-H2O]+ 349.15308 186.3
[M+HCOO]- 411.15402 203.2
[M+CH3COO]- 425.16967 213.3
[M+Na-2H]- 387.13049 188.8
[M]+ 366.15527 204.9
[M]- 366.15637 204.9
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.