CID 30570

21270-08-6

Structural Information

Molecular Formula
C20H33BrO
SMILES
CCCCCCCCC1=CC=C(C=C1)C(CBr)OCCCC
InChI
InChI=1S/C20H33BrO/c1-3-5-7-8-9-10-11-18-12-14-19(15-13-18)20(17-21)22-16-6-4-2/h12-15,20H,3-11,16-17H2,1-2H3
InChIKey
YYRCXESEJNIQEI-UHFFFAOYSA-N
Compound name
1-(2-bromo-1-butoxyethyl)-4-octylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.17148 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17876 189.4
[M+Na]+ 391.16070 196.0
[M-H]- 367.16420 193.7
[M+NH4]+ 386.20530 205.8
[M+K]+ 407.13464 183.3
[M+H-H2O]+ 351.16874 187.5
[M+HCOO]- 413.16968 206.9
[M+CH3COO]- 427.18533 216.4
[M+Na-2H]- 389.14615 190.5
[M]+ 368.17093 212.5
[M]- 368.17203 212.5
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.