CID 30569

Brn 2384270

Structural Information

Molecular Formula
C22H37BrO
SMILES
CCCCCCC1=CC=C(C=C1)C(CBr)OCC(CC)CCCC
InChI
InChI=1S/C22H37BrO/c1-4-7-9-10-12-20-13-15-21(16-14-20)22(17-23)24-18-19(6-3)11-8-5-2/h13-16,19,22H,4-12,17-18H2,1-3H3
InChIKey
JKAKCOCHORQLRD-UHFFFAOYSA-N
Compound name
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2028 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21008 199.3
[M+Na]+ 419.19202 204.8
[M-H]- 395.19552 203.2
[M+NH4]+ 414.23662 214.5
[M+K]+ 435.16596 192.0
[M+H-H2O]+ 379.20006 197.0
[M+HCOO]- 441.20100 215.2
[M+CH3COO]- 455.21665 222.7
[M+Na-2H]- 417.17747 198.0
[M]+ 396.20225 222.4
[M]- 396.20335 222.4
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.