CID 20836237

2-phenylethyl 2-ethyl-2-butenoate

Structural Information

Molecular Formula
C14H18O2
SMILES
CC/C(=C\C)/C(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C14H18O2/c1-3-13(4-2)14(15)16-11-10-12-8-6-5-7-9-12/h3,5-9H,4,10-11H2,1-2H3/b13-3+
InChIKey
RCGVVLWESIDPJT-QLKAYGNNSA-N
Compound name
2-phenylethyl (E)-2-ethylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

218.13068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 152.0
[M+Na]+ 241.11990 157.5
[M-H]- 217.12340 154.9
[M+NH4]+ 236.16450 170.3
[M+K]+ 257.09384 155.1
[M+H-H2O]+ 201.12794 145.5
[M+HCOO]- 263.12888 173.8
[M+CH3COO]- 277.14453 189.0
[M+Na-2H]- 239.10535 155.0
[M]+ 218.13013 153.8
[M]- 218.13123 153.8
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