CID 44410768

Chembl426129

Structural Information

Molecular Formula
C19H22N4O4
SMILES
CN1CCN(CC1)C2=CC3=C(CN(CC3)C(=O)C4=CC=C(O4)[N+](=O)[O-])C=C2
InChI
InChI=1S/C19H22N4O4/c1-20-8-10-21(11-9-20)16-3-2-15-13-22(7-6-14(15)12-16)19(24)17-4-5-18(27-17)23(25)26/h2-5,12H,6-11,13H2,1H3
InChIKey
XTONOOJINRUDPJ-UHFFFAOYSA-N
Compound name
[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-nitrofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

370.1641 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.171376 187.1
[M+Na]+ 393.153318 190.0
[M-H]- 369.156824 193.4
[M+NH4]+ 388.197923 194.7
[M+K]+ 409.127258 182.7
[M+H-H2O]+ 353.161360 180.5
[M+HCOO]- 415.162301 199.8
[M+CH3COO]- 429.177951 210.5
[M+Na-2H]- 391.138766 188.9
[M]+ 370.16355142 181.1
[M]- 370.16464858 181.1
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

No patent data available for this compound.