CID 3049756

Brn 0819125

Structural Information

Molecular Formula
C18H24ClN3O
SMILES
CN1CCN(CC1)CCCN/C=C/2\CC3=C(C2=O)C=CC=C3Cl
InChI
InChI=1S/C18H24ClN3O/c1-21-8-10-22(11-9-21)7-3-6-20-13-14-12-16-15(18(14)23)4-2-5-17(16)19/h2,4-5,13,20H,3,6-12H2,1H3/b14-13+
InChIKey
RXMLPTKZYDQKLO-BUHFOSPRSA-N
Compound name
(2E)-4-chloro-2-[[3-(4-methylpiperazin-1-yl)propylamino]methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1608 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16808 182.7
[M+Na]+ 356.15002 188.9
[M-H]- 332.15352 186.2
[M+NH4]+ 351.19462 197.2
[M+K]+ 372.12396 181.5
[M+H-H2O]+ 316.15806 173.8
[M+HCOO]- 378.15900 194.7
[M+CH3COO]- 392.17465 211.2
[M+Na-2H]- 354.13547 181.7
[M]+ 333.16025 180.7
[M]- 333.16135 180.7
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.