CID 3049754

Brn 0836703

Structural Information

Molecular Formula
C20H18ClFN2O
SMILES
C1CN(CCN1/C=C/2\CC3=C(C2=O)C=CC=C3Cl)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H18ClFN2O/c21-19-3-1-2-17-18(19)12-14(20(17)25)13-23-8-10-24(11-9-23)16-6-4-15(22)5-7-16/h1-7,13H,8-12H2/b14-13+
InChIKey
LGAHZFLVHJSHDC-BUHFOSPRSA-N
Compound name
(2E)-4-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10916 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11644 185.9
[M+Na]+ 379.09838 194.3
[M-H]- 355.10188 191.7
[M+NH4]+ 374.14298 199.3
[M+K]+ 395.07232 185.5
[M+H-H2O]+ 339.10642 174.9
[M+HCOO]- 401.10736 196.3
[M+CH3COO]- 415.12301 195.0
[M+Na-2H]- 377.08383 183.8
[M]+ 356.10861 182.2
[M]- 356.10971 182.2
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.