CID 538506

7779-67-1

Structural Information

Molecular Formula
C12H18O3
SMILES
CC(C)CCOC(=O)CCC1=CC=CO1
InChI
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
InChIKey
ZVMWAVZRUZDYMV-UHFFFAOYSA-N
Compound name
3-methylbutyl 3-(furan-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

67
Patents

210.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 149.0
[M+Na]+ 233.11482 158.7
[M+NH4]+ 228.15942 156.1
[M+K]+ 249.08876 155.6
[M-H]- 209.11832 150.5
[M+Na-2H]- 231.10027 152.4
[M]+ 210.12505 150.6
[M]- 210.12615 150.6
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