CID 12441779

3-(3-bromophenyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CC(C)(CC(=O)O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C11H13BrO2/c1-11(2,7-10(13)14)8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKey
VVQTXSQOEZFAHV-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

256.0099 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.017176 150.2
[M+Na]+ 278.999118 160.7
[M-H]- 255.002624 155.2
[M+NH4]+ 274.043723 170.3
[M+K]+ 294.973058 149.6
[M+H-H2O]+ 239.007160 150.7
[M+HCOO]- 301.008101 168.2
[M+CH3COO]- 315.023751 190.2
[M+Na-2H]- 276.984566 156.4
[M]+ 256.00935142 168.9
[M]- 256.01044858 168.9
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