CID 73407408

Methyl 5-bromo-4-methylpentanoate

Structural Information

Molecular Formula
C7H13BrO2
SMILES
CC(CCC(=O)OC)CBr
InChI
InChI=1S/C7H13BrO2/c1-6(5-8)3-4-7(9)10-2/h6H,3-5H2,1-2H3
InChIKey
BSPOOZOFDFOBNM-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

208.00989 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01717 139.6
[M+Na]+ 230.99911 149.8
[M-H]- 207.00261 142.6
[M+NH4]+ 226.04371 162.1
[M+K]+ 246.97305 140.5
[M+H-H2O]+ 191.00715 140.1
[M+HCOO]- 253.00809 159.3
[M+CH3COO]- 267.02374 184.7
[M+Na-2H]- 228.98456 144.7
[M]+ 208.00934 160.2
[M]- 208.01044 160.2
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