CID 69992422

Methyl 2-(3-bromophenyl)butanoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CCC(C1=CC(=CC=C1)Br)C(=O)OC
InChI
InChI=1S/C11H13BrO2/c1-3-10(11(13)14-2)8-5-4-6-9(12)7-8/h4-7,10H,3H2,1-2H3
InChIKey
QWCUEHAOLFCJAB-UHFFFAOYSA-N
Compound name
methyl 2-(3-bromophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 149.4
[M+Na]+ 278.999118 159.7
[M-H]- 255.002624 155.6
[M+NH4]+ 274.043723 170.0
[M+K]+ 294.973058 149.6
[M+H-H2O]+ 239.007160 149.3
[M+HCOO]- 301.008101 169.4
[M+CH3COO]- 315.023751 192.5
[M+Na-2H]- 276.984566 154.3
[M]+ 256.00935142 169.6
[M]- 256.01044858 169.6
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.