CID 11845988

Tert-butyl 4-bromo-3-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

255
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.

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