CID 22688

2-bromoethyl hexanoate

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CCCCCC(=O)OCCBr
InChI
InChI=1S/C8H15BrO2/c1-2-3-4-5-8(10)11-7-6-9/h2-7H2,1H3
InChIKey
AHELICBDMBDYSN-UHFFFAOYSA-N
Compound name
2-bromoethyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

222.02554 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032816 143.6
[M+Na]+ 245.014758 153.6
[M-H]- 221.018264 146.3
[M+NH4]+ 240.059363 165.7
[M+K]+ 260.988698 143.8
[M+H-H2O]+ 205.022800 143.9
[M+HCOO]- 267.023741 164.0
[M+CH3COO]- 281.039391 186.8
[M+Na-2H]- 243.000206 149.4
[M]+ 222.02499142 165.3
[M]- 222.02608858 165.3
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

patents stripe