CID 84699848

Methyl 4-(bromomethyl)oxane-4-carboxylate

Structural Information

Molecular Formula
C8H13BrO3
SMILES
COC(=O)C1(CCOCC1)CBr
InChI
InChI=1S/C8H13BrO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-6H2,1H3
InChIKey
BCFIGFPEACJCAX-UHFFFAOYSA-N
Compound name
methyl 4-(bromomethyl)oxane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.0048 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01208 143.5
[M+Na]+ 258.99402 152.4
[M-H]- 234.99752 149.7
[M+NH4]+ 254.03862 165.2
[M+K]+ 274.96796 144.8
[M+H-H2O]+ 219.00206 144.6
[M+HCOO]- 281.00300 160.8
[M+CH3COO]- 295.01865 184.7
[M+Na-2H]- 256.97947 151.2
[M]+ 236.00425 161.4
[M]- 236.00535 161.4
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

No patent data available for this compound.