CID 82299790

2-(4-bromo-3-methylphenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CC1=C(C=CC(=C1)C(C)(C)C(=O)O)Br
InChI
InChI=1S/C11H13BrO2/c1-7-6-8(4-5-9(7)12)11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
InChIKey
NAHKIANEFNOEGQ-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0099 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.017176 149.1
[M+Na]+ 278.999118 160.5
[M-H]- 255.002624 154.5
[M+NH4]+ 274.043723 169.5
[M+K]+ 294.973058 149.4
[M+H-H2O]+ 239.007160 149.8
[M+HCOO]- 301.008101 167.1
[M+CH3COO]- 315.023751 191.3
[M+Na-2H]- 276.984566 154.8
[M]+ 256.00935142 168.1
[M]- 256.01044858 168.1
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.