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

literature stripe

Patent stripe

patents stripe