CID 53432590

Tert-butyl 4-bromo-2-methylbenzoate

Structural Information

Molecular Formula
C12H15BrO2
SMILES
CC1=C(C=CC(=C1)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H15BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey
KKSOKTQAWHCIMG-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

270.02554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03282 150.7
[M+Na]+ 293.01476 153.9
[M+NH4]+ 288.05936 155.0
[M+K]+ 308.98870 154.5
[M-H]- 269.01826 150.6
[M+Na-2H]- 291.00021 153.6
[M]+ 270.02499 150.0
[M]- 270.02609 150.0
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