CID 64231061

1-(3-bromophenyl)-3-methylcyclobutane-1-carboxylic acid

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

6
Patents

268.0099 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.01718 144.7
[M+Na]+ 290.99912 154.3
[M-H]- 267.00262 152.7
[M+NH4]+ 286.04372 160.1
[M+K]+ 306.97306 146.4
[M+H-H2O]+ 251.00716 141.1
[M+HCOO]- 313.00810 162.5
[M+CH3COO]- 327.02375 194.6
[M+Na-2H]- 288.98457 150.4
[M]+ 268.00935 169.9
[M]- 268.01045 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