CID 61517

4-phenyl-2-butyl acetate

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(CCC1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKey
IVEWTAOGAGBQGG-UHFFFAOYSA-N
Compound name
4-phenylbutan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

130
Patents

192.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.8
[M+Na]+ 215.10426 149.8
[M-H]- 191.10776 147.1
[M+NH4]+ 210.14886 163.2
[M+K]+ 231.07820 148.6
[M+H-H2O]+ 175.11230 137.7
[M+HCOO]- 237.11324 166.1
[M+CH3COO]- 251.12889 184.6
[M+Na-2H]- 213.08971 147.9
[M]+ 192.11449 145.7
[M]- 192.11559 145.7
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