CID 6449398

Brn 3549153

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]+ 243.13796 156.9
[M+Na]+ 265.11990 163.9
[M-H]- 241.12340 164.1
[M+NH4]+ 260.16450 175.0
[M+K]+ 281.09384 161.2
[M+H-H2O]+ 225.12794 150.5
[M+HCOO]- 287.12888 178.9
[M+CH3COO]- 301.14453 193.1
[M+Na-2H]- 263.10535 158.7
[M]+ 242.13013 158.2
[M]- 242.13123 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.