CID 3049755

Brn 0856476

Structural Information

Molecular Formula
C21H18ClF3N2O
SMILES
C1CN(CCN1/C=C/2\CC3=C(C2=O)C=CC=C3Cl)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H18ClF3N2O/c22-19-6-2-5-17-18(19)11-14(20(17)28)13-26-7-9-27(10-8-26)16-4-1-3-15(12-16)21(23,24)25/h1-6,12-13H,7-11H2/b14-13+
InChIKey
VVLLHKVGIRDTKW-BUHFOSPRSA-N
Compound name
(2E)-4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.106 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11328 197.2
[M+Na]+ 429.09522 205.8
[M-H]- 405.09872 200.5
[M+NH4]+ 424.13982 208.7
[M+K]+ 445.06916 196.4
[M+H-H2O]+ 389.10326 184.8
[M+HCOO]- 451.10420 203.5
[M+CH3COO]- 465.11985 204.8
[M+Na-2H]- 427.08067 194.4
[M]+ 406.10545 191.3
[M]- 406.10655 191.3
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.