CID 523825

(4-prop-2-enylphenyl) acetate

Structural Information

Molecular Formula
C11H12O2
SMILES
CC(=O)OC1=CC=C(C=C1)CC=C
InChI
InChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3
InChIKey
AXHHVVBUOKYKJO-UHFFFAOYSA-N
Compound name
(4-prop-2-enylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

216
Patents

176.08372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 136.4
[M+Na]+ 199.07294 144.4
[M-H]- 175.07644 140.3
[M+NH4]+ 194.11754 156.9
[M+K]+ 215.04688 142.4
[M+H-H2O]+ 159.08098 130.8
[M+HCOO]- 221.08192 160.3
[M+CH3COO]- 235.09757 180.9
[M+Na-2H]- 197.05839 141.8
[M]+ 176.08317 138.3
[M]- 176.08427 138.3
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