CID 1550522

Nsc687666

Structural Information

Molecular Formula
C18H16O
SMILES
C1CC2=CC=CC=C2C(=O)/C(=C/C3=CC=CC=C3)/C1
InChI
InChI=1S/C18H16O/c19-18-16(13-14-7-2-1-3-8-14)11-6-10-15-9-4-5-12-17(15)18/h1-5,7-9,12-13H,6,10-11H2/b16-13+
InChIKey
HXWPCHWOKIESFJ-DTQAZKPQSA-N
Compound name
(6E)-6-benzylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

2
Patents

248.12012 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12740 155.8
[M+Na]+ 271.10934 161.3
[M-H]- 247.11284 163.9
[M+NH4]+ 266.15394 172.8
[M+K]+ 287.08328 160.0
[M+H-H2O]+ 231.11738 150.5
[M+HCOO]- 293.11832 175.8
[M+CH3COO]- 307.13397 167.3
[M+Na-2H]- 269.09479 160.9
[M]+ 248.11957 150.0
[M]- 248.12067 150.0
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