CID 3073489

149338-22-7

Structural Information

Molecular Formula
C15H18ClN3O3S
SMILES
C1COCCN1CCCNC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H18ClN3O3S/c16-11-2-3-13-12(10-11)14(15(23-13)19(20)21)17-4-1-5-18-6-8-22-9-7-18/h2-3,10,17H,1,4-9H2
InChIKey
VGNOMCPCRSLRMN-UHFFFAOYSA-N
Compound name
5-chloro-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

355.07574 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.083016 178.3
[M+Na]+ 378.064958 183.9
[M-H]- 354.068464 184.5
[M+NH4]+ 373.109563 191.3
[M+K]+ 394.038898 175.3
[M+H-H2O]+ 338.073000 175.7
[M+HCOO]- 400.073941 190.3
[M+CH3COO]- 414.089591 205.2
[M+Na-2H]- 376.050406 182.2
[M]+ 355.07519142 179.9
[M]- 355.07628858 179.9
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.