CID 62578

3-phenylpropyl isovalerate

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)CC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
InChIKey
LBNFCOMOXOWXCD-UHFFFAOYSA-N
Compound name
3-phenylpropyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

127
Patents

220.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 153.3
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 156.2
[M+NH4]+ 238.18015 171.6
[M+K]+ 259.10949 156.7
[M+H-H2O]+ 203.14359 146.7
[M+HCOO]- 265.14453 174.9
[M+CH3COO]- 279.16018 190.6
[M+Na-2H]- 241.12100 156.3
[M]+ 220.14578 155.9
[M]- 220.14688 155.9
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