CID 85823263

Methyl 8-bromo-7-oxooctanoate

Structural Information

Molecular Formula
C9H15BrO3
SMILES
COC(=O)CCCCCC(=O)CBr
InChI
InChI=1S/C9H15BrO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h2-7H2,1H3
InChIKey
OBHBNCQFTBKGOW-UHFFFAOYSA-N
Compound name
methyl 8-bromo-7-oxooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

250.02046 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02774 149.5
[M+Na]+ 273.00968 159.0
[M-H]- 249.01318 152.0
[M+NH4]+ 268.05428 170.2
[M+K]+ 288.98362 149.1
[M+H-H2O]+ 233.01772 149.4
[M+HCOO]- 295.01866 168.9
[M+CH3COO]- 309.03431 191.3
[M+Na-2H]- 270.99513 153.6
[M]+ 250.01991 171.5
[M]- 250.02101 171.5
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

patents stripe