CID 289450

Benzyl 11-bromoundecanoate

Structural Information

Molecular Formula
C18H27BrO2
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCCCCBr
InChI
InChI=1S/C18H27BrO2/c19-15-11-6-4-2-1-3-5-10-14-18(20)21-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2
InChIKey
RPDCWDNMLCPTNG-UHFFFAOYSA-N
Compound name
benzyl 11-bromoundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

354.11945 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12673 182.2
[M+Na]+ 377.10867 189.0
[M-H]- 353.11217 186.5
[M+NH4]+ 372.15327 198.8
[M+K]+ 393.08261 176.7
[M+H-H2O]+ 337.11671 180.4
[M+HCOO]- 399.11765 200.8
[M+CH3COO]- 413.13330 210.2
[M+Na-2H]- 375.09412 185.0
[M]+ 354.11890 204.9
[M]- 354.12000 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

literature stripe

Patent stripe

patents stripe