CID 53308460

3-(bromomethyl)cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C6H9BrO2
SMILES
C1C(CC1C(=O)O)CBr
InChI
InChI=1S/C6H9BrO2/c7-3-4-1-5(2-4)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKey
RKXSTQZHSQTEJW-UHFFFAOYSA-N
Compound name
3-(bromomethyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.97859 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.985866 126.0
[M+Na]+ 214.967808 135.2
[M-H]- 190.971314 130.9
[M+NH4]+ 210.012413 142.3
[M+K]+ 230.941748 128.3
[M+H-H2O]+ 174.975850 122.2
[M+HCOO]- 236.976791 144.1
[M+CH3COO]- 250.992441 181.8
[M+Na-2H]- 212.953256 131.9
[M]+ 191.97804142 150.4
[M]- 191.97913858 150.4
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.