CID 84580

Ethyl 5-bromovalerate

Structural Information

Molecular Formula
C7H13BrO2
SMILES
CCOC(=O)CCCCBr
InChI
InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
InChIKey
AFRWBGJRWRHQOV-UHFFFAOYSA-N
Compound name
ethyl 5-bromopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3068
Patents

208.00989 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01717 139.0
[M+Na]+ 230.99911 149.4
[M-H]- 207.00261 141.9
[M+NH4]+ 226.04371 161.5
[M+K]+ 246.97305 139.8
[M+H-H2O]+ 191.00715 139.5
[M+HCOO]- 253.00809 159.6
[M+CH3COO]- 267.02374 183.9
[M+Na-2H]- 228.98456 145.3
[M]+ 208.00934 160.3
[M]- 208.01044 160.3
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