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

8
Patents

222.02554 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03282 143.6
[M+Na]+ 245.01476 153.6
[M-H]- 221.01826 146.3
[M+NH4]+ 240.05936 165.7
[M+K]+ 260.98870 143.8
[M+H-H2O]+ 205.02280 143.9
[M+HCOO]- 267.02374 164.0
[M+CH3COO]- 281.03939 186.8
[M+Na-2H]- 243.00021 149.4
[M]+ 222.02499 165.3
[M]- 222.02609 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