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]+ 371.17138 187.1
[M+Na]+ 393.15332 190.0
[M-H]- 369.15682 193.4
[M+NH4]+ 388.19792 194.7
[M+K]+ 409.12726 182.7
[M+H-H2O]+ 353.16136 180.5
[M+HCOO]- 415.16230 199.8
[M+CH3COO]- 429.17795 210.5
[M+Na-2H]- 391.13877 188.9
[M]+ 370.16355 181.1
[M]- 370.16465 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.