CID 60772598

Methyl 4-(4-bromo-2-methylphenoxy)butanoate

Structural Information

Molecular Formula
C12H15BrO3
SMILES
CC1=C(C=CC(=C1)Br)OCCCC(=O)OC
InChI
InChI=1S/C12H15BrO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKey
NBZOBBGVAKUHBB-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromo-2-methylphenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.02045 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02773 155.4
[M+Na]+ 309.00967 166.3
[M-H]- 285.01317 161.6
[M+NH4]+ 304.05427 175.2
[M+K]+ 324.98361 156.1
[M+H-H2O]+ 269.01771 154.9
[M+HCOO]- 331.01865 176.2
[M+CH3COO]- 345.03430 197.5
[M+Na-2H]- 306.99512 160.4
[M]+ 286.01990 178.3
[M]- 286.02100 178.3
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

No patent data available for this compound.