CID 173843

62006-39-7

Structural Information

Molecular Formula
C12H16O2
SMILES
CCCCC1C2=C(C=CCC2)C(=O)O1
InChI
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
InChIKey
ZPIKVDODKLJKIN-UHFFFAOYSA-N
Compound name
3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

1046
Patents

192.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 141.9
[M+Na]+ 215.10426 149.5
[M-H]- 191.10776 146.7
[M+NH4]+ 210.14886 163.3
[M+K]+ 231.07820 148.0
[M+H-H2O]+ 175.11230 136.8
[M+HCOO]- 237.11324 162.9
[M+CH3COO]- 251.12889 183.9
[M+Na-2H]- 213.08971 146.8
[M]+ 192.11449 143.0
[M]- 192.11559 143.0
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