CID 3020017

3-phenylbutyl isobutyrate

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)C(=O)OCCC(C)C1=CC=CC=C1
InChI
InChI=1S/C14H20O2/c1-11(2)14(15)16-10-9-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKey
KHLORCDQQNVRAB-UHFFFAOYSA-N
Compound name
3-phenylbutyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 153.3
[M+Na]+ 243.135548 158.1
[M-H]- 219.139054 156.2
[M+NH4]+ 238.180153 171.5
[M+K]+ 259.109488 156.9
[M+H-H2O]+ 203.143590 146.8
[M+HCOO]- 265.144531 173.9
[M+CH3COO]- 279.160181 191.5
[M+Na-2H]- 241.120996 155.0
[M]+ 220.14578142 155.2
[M]- 220.14687858 155.2
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

No patent data available for this compound.