CID 6449398

2(3h)-furanone, 5-(3-methylbutyl)-3-(phenylmethylene)-

Structural Information

Molecular Formula
C16H18O2
SMILES
CC(C)CCC1=C/C(=C\C2=CC=CC=C2)/C(=O)O1
InChI
InChI=1S/C16H18O2/c1-12(2)8-9-15-11-14(16(17)18-15)10-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/b14-10+
InChIKey
LZMIRPVHPUYHSJ-GXDHUFHOSA-N
Compound name
(3E)-3-benzylidene-5-(3-methylbutyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.137956 156.9
[M+Na]+ 265.119898 163.9
[M-H]- 241.123404 164.1
[M+NH4]+ 260.164503 175.0
[M+K]+ 281.093838 161.2
[M+H-H2O]+ 225.127940 150.5
[M+HCOO]- 287.128881 178.9
[M+CH3COO]- 301.144531 193.1
[M+Na-2H]- 263.105346 158.7
[M]+ 242.13013142 158.2
[M]- 242.13122858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.