CID 61361

Butylphthalide

Structural Information

Molecular Formula
C12H14O2
SMILES
CCCCC1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
InChIKey
HJXMNVQARNZTEE-UHFFFAOYSA-N
Compound name
3-butyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

457
References

3094
Patents

190.09938 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 140.1
[M+Na]+ 213.088598 148.9
[M-H]- 189.092104 145.4
[M+NH4]+ 208.133203 161.8
[M+K]+ 229.062538 147.2
[M+H-H2O]+ 173.096640 135.1
[M+HCOO]- 235.097581 162.7
[M+CH3COO]- 249.113231 183.5
[M+Na-2H]- 211.074046 146.1
[M]+ 190.09883142 142.8
[M]- 190.09992858 142.8
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