CID 12957039

Methyl 2-bromo-4-methylpentanoate

Structural Information

Molecular Formula
C7H13BrO2
SMILES
CC(C)CC(C(=O)OC)Br
InChI
InChI=1S/C7H13BrO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4H2,1-3H3
InChIKey
SRPGFJDOALJGMR-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

208.00989 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01717 139.9
[M+Na]+ 230.99911 149.8
[M-H]- 207.00261 143.0
[M+NH4]+ 226.04371 162.3
[M+K]+ 246.97305 141.0
[M+H-H2O]+ 191.00715 140.4
[M+HCOO]- 253.00809 158.6
[M+CH3COO]- 267.02374 185.5
[M+Na-2H]- 228.98456 143.8
[M]+ 208.00934 159.9
[M]- 208.01044 159.9
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