CID 71361507

Methyl 3-bromocyclobutane-1-carboxylate

Structural Information

Molecular Formula
C6H9BrO2
SMILES
COC(=O)C1CC(C1)Br
InChI
InChI=1S/C6H9BrO2/c1-9-6(8)4-2-5(7)3-4/h4-5H,2-3H2,1H3
InChIKey
PXUHGFNZFJXRFN-UHFFFAOYSA-N
Compound name
methyl 3-bromocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

191.97859 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.985866 124.1
[M+Na]+ 214.967808 133.9
[M-H]- 190.971314 130.4
[M+NH4]+ 210.012413 141.2
[M+K]+ 230.941748 128.0
[M+H-H2O]+ 174.975850 120.3
[M+HCOO]- 236.976791 143.7
[M+CH3COO]- 250.992441 183.6
[M+Na-2H]- 212.953256 130.8
[M]+ 191.97804142 150.2
[M]- 191.97913858 150.2
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