CID 67607576

Methyl 5-bromo-2-(propan-2-yloxy)benzoate

Structural Information

Molecular Formula
C11H13BrO3
SMILES
CC(C)OC1=C(C=C(C=C1)Br)C(=O)OC
InChI
InChI=1S/C11H13BrO3/c1-7(2)15-10-5-4-8(12)6-9(10)11(13)14-3/h4-7H,1-3H3
InChIKey
STYHTPYDOILDEV-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-propan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

272.00482 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01210 150.9
[M+Na]+ 294.99404 162.0
[M-H]- 270.99754 157.4
[M+NH4]+ 290.03864 171.2
[M+K]+ 310.96798 152.4
[M+H-H2O]+ 255.00208 150.7
[M+HCOO]- 317.00302 171.1
[M+CH3COO]- 331.01867 195.5
[M+Na-2H]- 292.97949 155.3
[M]+ 272.00427 172.9
[M]- 272.00537 172.9
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