CID 10825022

Methyl 2-(3-bromopropyl)benzoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
COC(=O)C1=CC=CC=C1CCCBr
InChI
InChI=1S/C11H13BrO2/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-3,5,7H,4,6,8H2,1H3
InChIKey
TWOSSTVSFCNWQG-UHFFFAOYSA-N
Compound name
methyl 2-(3-bromopropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

256.0099 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.017176 149.0
[M+Na]+ 278.999118 159.6
[M-H]- 255.002624 155.1
[M+NH4]+ 274.043723 169.8
[M+K]+ 294.973058 149.1
[M+H-H2O]+ 239.007160 148.8
[M+HCOO]- 301.008101 170.0
[M+CH3COO]- 315.023751 191.7
[M+Na-2H]- 276.984566 155.1
[M]+ 256.00935142 169.9
[M]- 256.01044858 169.9
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