CID 6477979

Nsc638643

Structural Information

Molecular Formula
C19H13Cl4NO
SMILES
C1/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C(=O)/C(=C\C3=CC(=C(C=C3)Cl)Cl)/CN1
InChI
InChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5-,14-6+
InChIKey
GJPXGFGIFQWUOC-FUJGBLOQSA-N
Compound name
(3Z,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.97513 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.98241 190.6
[M+Na]+ 433.96435 199.6
[M-H]- 409.96785 193.3
[M+NH4]+ 429.00895 200.6
[M+K]+ 449.93829 189.8
[M+H-H2O]+ 393.97239 183.5
[M+HCOO]- 455.97333 187.6
[M+CH3COO]- 469.98898 197.6
[M+Na-2H]- 431.94980 186.9
[M]+ 410.97458 188.2
[M]- 410.97568 188.2
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.