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]+ 322.121996 169.1
[M+Na]+ 344.103938 173.6
[M-H]- 320.107444 175.4
[M+NH4]+ 339.148543 182.5
[M+K]+ 360.077878 166.2
[M+H-H2O]+ 304.111980 165.5
[M+HCOO]- 366.112921 185.9
[M+CH3COO]- 380.128571 200.4
[M+Na-2H]- 342.089386 174.5
[M]+ 321.11417142 168.3
[M]- 321.11526858 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.