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]+ 257.01718 149.1
[M+Na]+ 278.99912 160.5
[M-H]- 255.00262 154.5
[M+NH4]+ 274.04372 169.5
[M+K]+ 294.97306 149.4
[M+H-H2O]+ 239.00716 149.8
[M+HCOO]- 301.00810 167.1
[M+CH3COO]- 315.02375 191.3
[M+Na-2H]- 276.98457 154.8
[M]+ 256.00935 168.1
[M]- 256.01045 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.