CID 10878223

3-(3-methylbutylidene)-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C13H14O2
SMILES
CC(C)C/C=C\1/C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8-
InChIKey
LLCYNDRFWDIIQS-WQLSENKSSA-N
Compound name
(3Z)-3-(3-methylbutylidene)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

202.09938 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.106656 144.3
[M+Na]+ 225.088598 152.8
[M-H]- 201.092104 149.6
[M+NH4]+ 220.133203 165.4
[M+K]+ 241.062538 150.6
[M+H-H2O]+ 185.096640 139.3
[M+HCOO]- 247.097581 165.8
[M+CH3COO]- 261.113231 185.9
[M+Na-2H]- 223.074046 148.5
[M]+ 202.09883142 145.9
[M]- 202.09992858 145.9
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