CID 173843

3-n-butyl-4,5-dihydrophthalide

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

82
Patents

192.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 141.9
[M+Na]+ 215.104258 149.5
[M-H]- 191.107764 146.7
[M+NH4]+ 210.148863 163.3
[M+K]+ 231.078198 148.0
[M+H-H2O]+ 175.112300 136.8
[M+HCOO]- 237.113241 162.9
[M+CH3COO]- 251.128891 183.9
[M+Na-2H]- 213.089706 146.8
[M]+ 192.11449142 143.0
[M]- 192.11558858 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