CID 7733

105-01-1

Structural Information

Molecular Formula
C11H16O3
SMILES
CC(C)COC(=O)CCC1=CC=CO1
InChI
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKey
SVDPTFHRRNUNRS-UHFFFAOYSA-N
Compound name
2-methylpropyl 3-(furan-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

190
Patents

196.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 145.5
[M+Na]+ 219.09916 151.8
[M-H]- 195.10266 149.4
[M+NH4]+ 214.14376 165.3
[M+K]+ 235.07310 152.4
[M+H-H2O]+ 179.10720 139.9
[M+HCOO]- 241.10814 168.1
[M+CH3COO]- 255.12379 183.6
[M+Na-2H]- 217.08461 148.8
[M]+ 196.10939 149.7
[M]- 196.11049 149.7
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