CID 12051722

Tert-butyl 3-bromo-4-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

270.02554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.032816 152.9
[M+Na]+ 293.014758 164.6
[M-H]- 269.018264 159.6
[M+NH4]+ 288.059363 173.7
[M+K]+ 308.988698 154.2
[M+H-H2O]+ 253.022800 153.4
[M+HCOO]- 315.023741 172.2
[M+CH3COO]- 329.039391 195.3
[M+Na-2H]- 291.000206 158.7
[M]+ 270.02499142 174.0
[M]- 270.02608858 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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