CID 5468556

Nsc671633

Structural Information

Molecular Formula
C18H16O3
SMILES
COC1=C(C=C2C(=C1)C/C(=C\C3=CC=CC=C3)/C2=O)OC
InChI
InChI=1S/C18H16O3/c1-20-16-10-13-9-14(8-12-6-4-3-5-7-12)18(19)15(13)11-17(16)21-2/h3-8,10-11H,9H2,1-2H3/b14-8+
InChIKey
OFGKZKHSXFVVBV-RIYZIHGNSA-N
Compound name
(2E)-2-benzylidene-5,6-dimethoxy-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

280.10995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 163.5
[M+Na]+ 303.09917 172.8
[M-H]- 279.10267 171.8
[M+NH4]+ 298.14377 182.7
[M+K]+ 319.07311 168.2
[M+H-H2O]+ 263.10721 156.7
[M+HCOO]- 325.10815 186.7
[M+CH3COO]- 339.12380 200.3
[M+Na-2H]- 301.08462 166.2
[M]+ 280.10940 166.5
[M]- 280.11050 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.