CID 3832489

Benzyl 4-bromobutanoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
C1=CC=C(C=C1)COC(=O)CCCBr
InChI
InChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
JJUJDJNFXYNOKI-UHFFFAOYSA-N
Compound name
benzyl 4-bromobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

451
Patents

256.0099 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01718 149.9
[M+Na]+ 278.99912 159.6
[M-H]- 255.00262 155.6
[M+NH4]+ 274.04372 170.3
[M+K]+ 294.97306 149.1
[M+H-H2O]+ 239.00716 149.5
[M+HCOO]- 301.00810 170.9
[M+CH3COO]- 315.02375 190.7
[M+Na-2H]- 276.98457 156.6
[M]+ 256.00935 170.4
[M]- 256.01045 170.4
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