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

literature stripe

Patent stripe

patents stripe