CID 6477109

Nsc636957

Structural Information

Molecular Formula
C18H16O3
SMILES
CC(=O)/C(=C\C1=CC(=CC=C1)OC)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H16O3/c1-13(19)17(18(20)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)21-2/h3-12H,1-2H3/b17-12+
InChIKey
HJTCIWRIBANKCG-SFQUDFHCSA-N
Compound name
(2E)-2-[(3-methoxyphenyl)methylidene]-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 164.5
[M+Na]+ 303.09917 170.2
[M-H]- 279.10267 170.9
[M+NH4]+ 298.14377 179.7
[M+K]+ 319.07311 166.9
[M+H-H2O]+ 263.10721 156.7
[M+HCOO]- 325.10815 185.8
[M+CH3COO]- 339.12380 200.7
[M+Na-2H]- 301.08462 166.2
[M]+ 280.10940 165.6
[M]- 280.11050 165.6
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.