CID 119709

Isopentyl p-anisate

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C)CCOC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKey
FVMBSMBXEVMMGH-UHFFFAOYSA-N
Compound name
3-methylbutyl 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

222.1256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.7
[M+Na]+ 245.11482 162.2
[M+NH4]+ 240.15942 158.1
[M+K]+ 261.08876 156.5
[M-H]- 221.11832 151.8
[M+Na-2H]- 243.10027 156.0
[M]+ 222.12505 152.5
[M]- 222.12615 152.5
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