CID 236352

2-bromo-4-tert-butylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

256.0099 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.017176 149.3
[M+Na]+ 278.999118 160.7
[M-H]- 255.002624 154.7
[M+NH4]+ 274.043723 169.7
[M+K]+ 294.973058 149.6
[M+H-H2O]+ 239.007160 150.0
[M+HCOO]- 301.008101 167.3
[M+CH3COO]- 315.023751 190.7
[M+Na-2H]- 276.984566 154.9
[M]+ 256.00935142 168.2
[M]- 256.01044858 168.2
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