CID 65194689

1-[(3-bromophenyl)methyl]cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C12H13BrO2
SMILES
C1CC(C1)(CC2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C12H13BrO2/c13-10-4-1-3-9(7-10)8-12(11(14)15)5-2-6-12/h1,3-4,7H,2,5-6,8H2,(H,14,15)
InChIKey
IDBMRVFRAFWOIQ-UHFFFAOYSA-N
Compound name
1-[(3-bromophenyl)methyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0099 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.017176 145.2
[M+Na]+ 290.999118 154.1
[M-H]- 267.002624 152.9
[M+NH4]+ 286.043723 160.3
[M+K]+ 306.973058 146.1
[M+H-H2O]+ 251.007160 141.5
[M+HCOO]- 313.008101 163.1
[M+CH3COO]- 327.023751 193.6
[M+Na-2H]- 288.984566 151.6
[M]+ 268.00935142 170.1
[M]- 268.01044858 170.1
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.