CID 19769955

4-bromo-cinnamyl acetate

Structural Information

Molecular Formula
C11H11BrO2
SMILES
CC(=O)OC/C=C/C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H11BrO2/c1-9(13)14-8-2-3-10-4-6-11(12)7-5-10/h2-7H,8H2,1H3/b3-2+
InChIKey
VVZGJLGDJHCLPQ-NSCUHMNNSA-N
Compound name
[(E)-3-(4-bromophenyl)prop-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

253.99425 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.00153 147.4
[M+Na]+ 276.98347 158.4
[M-H]- 252.98697 153.6
[M+NH4]+ 272.02807 168.3
[M+K]+ 292.95741 147.3
[M+H-H2O]+ 236.99151 147.4
[M+HCOO]- 298.99245 168.7
[M+CH3COO]- 313.00810 190.3
[M+Na-2H]- 274.96892 153.6
[M]+ 253.99370 167.6
[M]- 253.99480 167.6
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