CID 64231061

1341825-97-5

Structural Information

Molecular Formula
C12H13BrO2
SMILES
CC1CC(C1)(C2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C12H13BrO2/c1-8-6-12(7-8,11(14)15)9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
ZDZNPBOPEXUSAU-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-methylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

268.0099 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.017176 144.7
[M+Na]+ 290.999118 154.3
[M-H]- 267.002624 152.7
[M+NH4]+ 286.043723 160.1
[M+K]+ 306.973058 146.4
[M+H-H2O]+ 251.007160 141.1
[M+HCOO]- 313.008101 162.5
[M+CH3COO]- 327.023751 194.6
[M+Na-2H]- 288.984566 150.4
[M]+ 268.00935142 169.9
[M]- 268.01044858 169.9
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

patents stripe