CID 29323

Nrdc 108

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

CC1(C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C

InChI

InChI=1S/C20H24O3/c1-19(2)17(20(19,3)4)18(21)23-13-15-11-16(22-12-15)10-14-8-6-5-7-9-14/h5-9,11-12,17H,10,13H2,1-4H3

InChIKey

SSUHZYMJFMBVRM-UHFFFAOYSA-N

Compound name

(5-benzylfuran-3-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 312.17255 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.179826	168.8
[M+Na]+	335.161768	178.9
[M-H]-	311.165274	180.6
[M+NH4]+	330.206373	183.5
[M+K]+	351.135708	177.6
[M+H-H2O]+	295.169810	163.6
[M+HCOO]-	357.170751	190.5
[M+CH3COO]-	371.186401	208.6
[M+Na-2H]-	333.147216	172.1
[M]+	312.17200142	177.6
[M]-	312.17309858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe