CID 236352

2-bromo-4-(tert-butyl)benzoic 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

89
Patents

256.0099 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01718 147.3
[M+Na]+ 278.99912 150.1
[M+NH4]+ 274.04372 151.4
[M+K]+ 294.97306 151.2
[M-H]- 255.00262 146.7
[M+Na-2H]- 276.98457 149.9
[M]+ 256.00935 146.4
[M]- 256.01045 146.4
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