CID 1892847

Nsc666037

Structural Information

Molecular Formula
C20H17Cl2NO
SMILES
CN1C/C(=C\C2=CC=C(C=C2)Cl)/C(=O)/C(=C/C3=CC=C(C=C3)Cl)/C1
InChI
InChI=1S/C20H17Cl2NO/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKey
BNQZONUOANLYOV-OTYYAQKOSA-N
Compound name
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

357.06873 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07601 183.7
[M+Na]+ 380.05795 192.7
[M-H]- 356.06145 190.7
[M+NH4]+ 375.10255 196.6
[M+K]+ 396.03189 183.3
[M+H-H2O]+ 340.06599 175.1
[M+HCOO]- 402.06693 192.7
[M+CH3COO]- 416.08258 193.4
[M+Na-2H]- 378.04340 182.9
[M]+ 357.06818 183.1
[M]- 357.06928 183.1
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.