CID 68464

3-benzylidenephthalide

Structural Information

Molecular Formula
C15H10O2
SMILES
C1=CC=C(C=C1)C=C2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H
InChIKey
YRTPZXMEBGTPLM-UHFFFAOYSA-N
Compound name
3-benzylidene-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

1209
Patents

222.06808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.075356 146.5
[M+Na]+ 245.057298 155.7
[M-H]- 221.060804 155.2
[M+NH4]+ 240.101903 166.3
[M+K]+ 261.031238 152.1
[M+H-H2O]+ 205.065340 140.2
[M+HCOO]- 267.066281 169.8
[M+CH3COO]- 281.081931 160.5
[M+Na-2H]- 243.042746 152.8
[M]+ 222.06753142 146.8
[M]- 222.06862858 146.8
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