CID 44410770

Chembl206681

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
C1CN(CC2=C1C=C(C=C2)N3CCSCC3)C(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O4S/c22-18(16-3-4-17(25-16)21(23)24)20-6-5-13-11-15(2-1-14(13)12-20)19-7-9-26-10-8-19/h1-4,11H,5-10,12H2
InChIKey
LXUFSKUFVMKIBT-UHFFFAOYSA-N
Compound name
(5-nitrofuran-2-yl)-(6-thiomorpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

373.10962 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 183.5
[M+Na]+ 396.09884 186.3
[M-H]- 372.10234 191.0
[M+NH4]+ 391.14344 192.9
[M+K]+ 412.07278 179.1
[M+H-H2O]+ 356.10688 178.8
[M+HCOO]- 418.10782 193.5
[M+CH3COO]- 432.12347 207.1
[M+Na-2H]- 394.08429 184.9
[M]+ 373.10907 178.6
[M]- 373.11017 178.6
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.