CID 71412415

Tert-butyl 3-bromo-4-methoxybenzoate

Structural Information

Molecular Formula
C12H15BrO3
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)OC)Br
InChI
InChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-10(15-4)9(13)7-8/h5-7H,1-4H3
InChIKey
DFZBVVBWFXQJMC-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

286.02045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02773 155.8
[M+Na]+ 309.00967 167.3
[M-H]- 285.01317 162.4
[M+NH4]+ 304.05427 175.8
[M+K]+ 324.98361 157.4
[M+H-H2O]+ 269.01771 156.0
[M+HCOO]- 331.01865 175.2
[M+CH3COO]- 345.03430 197.2
[M+Na-2H]- 306.99512 161.6
[M]+ 286.01990 178.2
[M]- 286.02100 178.2
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