CID 3080531

Brn 3563708

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
C1COCCN1CCCNC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H19N3O3S/c19-18(20)15-14(12-4-1-2-5-13(12)22-15)16-6-3-7-17-8-10-21-11-9-17/h1-2,4-5,16H,3,6-11H2
InChIKey
DXYRNTLLAXIMRZ-UHFFFAOYSA-N
Compound name
N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.11472 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 169.1
[M+Na]+ 344.10394 173.6
[M-H]- 320.10744 175.4
[M+NH4]+ 339.14854 182.5
[M+K]+ 360.07788 166.2
[M+H-H2O]+ 304.11198 165.5
[M+HCOO]- 366.11292 185.9
[M+CH3COO]- 380.12857 200.4
[M+Na-2H]- 342.08939 174.5
[M]+ 321.11417 168.3
[M]- 321.11527 168.3
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.