CID 3651431

Methyl 2-(4-bromophenyl)-2-methylpropanoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CC(C)(C1=CC=C(C=C1)Br)C(=O)OC
InChI
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey
JTYDXPPFLQSEAQ-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromophenyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

280
Patents

256.0099 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.017176 149.3
[M+Na]+ 278.999118 160.4
[M-H]- 255.002624 155.7
[M+NH4]+ 274.043723 170.2
[M+K]+ 294.973058 150.2
[M+H-H2O]+ 239.007160 149.7
[M+HCOO]- 301.008101 168.8
[M+CH3COO]- 315.023751 192.0
[M+Na-2H]- 276.984566 156.1
[M]+ 256.00935142 169.7
[M]- 256.01044858 169.7
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

patents stripe