CID 3080527

Brn 3566137

Structural Information

Molecular Formula
C15H17N3O3S
SMILES
C1CC(=O)N(C1)CCCNC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H17N3O3S/c19-13-7-3-9-17(13)10-4-8-16-14-11-5-1-2-6-12(11)22-15(14)18(20)21/h1-2,5-6,16H,3-4,7-10H2
InChIKey
PYCSBKQLVUIIIG-UHFFFAOYSA-N
Compound name
1-[3-[(2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09906 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10634 171.8
[M+Na]+ 342.08828 178.3
[M-H]- 318.09178 178.7
[M+NH4]+ 337.13288 188.7
[M+K]+ 358.06222 169.8
[M+H-H2O]+ 302.09632 169.3
[M+HCOO]- 364.09726 191.8
[M+CH3COO]- 378.11291 200.2
[M+Na-2H]- 340.07373 174.5
[M]+ 319.09851 172.5
[M]- 319.09961 172.5
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.