CID 5469392

Nsc687671

Structural Information

Molecular Formula
C18H15ClO
SMILES
C1CC2=CC=CC=C2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/C1
InChI
InChI=1S/C18H15ClO/c19-16-10-8-13(9-11-16)12-15-6-3-5-14-4-1-2-7-17(14)18(15)20/h1-2,4,7-12H,3,5-6H2/b15-12+
InChIKey
HBWKTUXEDYGARY-NTCAYCPXSA-N
Compound name
(6E)-6-[(4-chlorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.08115 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08843 162.8
[M+Na]+ 305.07037 170.7
[M-H]- 281.07387 170.7
[M+NH4]+ 300.11497 179.8
[M+K]+ 321.04431 167.9
[M+H-H2O]+ 265.07841 157.4
[M+HCOO]- 327.07935 178.6
[M+CH3COO]- 341.09500 174.3
[M+Na-2H]- 303.05582 166.8
[M]+ 282.08060 159.5
[M]- 282.08170 159.5
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

No patent data available for this compound.