CID 237822

2-benzylidene-1,3-indandione

Structural Information

Molecular Formula
C16H10O2
SMILES
C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H10O2/c17-15-12-8-4-5-9-13(12)16(18)14(15)10-11-6-2-1-3-7-11/h1-10H
InChIKey
OPKPFEWFKYKJCF-UHFFFAOYSA-N
Compound name
2-benzylideneindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

53
Patents

234.06808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.07536 150.1
[M+Na]+ 257.05730 159.9
[M-H]- 233.06080 158.4
[M+NH4]+ 252.10190 170.9
[M+K]+ 273.03124 154.5
[M+H-H2O]+ 217.06534 143.7
[M+HCOO]- 279.06628 174.1
[M+CH3COO]- 293.08193 164.0
[M+Na-2H]- 255.04275 154.4
[M]+ 234.06753 149.9
[M]- 234.06863 149.9
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