CID 3073486

Brn 5831541

Structural Information

Molecular Formula
C15H16ClN3O3S
SMILES
C1CC(=O)N(C1)CCCNC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H16ClN3O3S/c16-10-4-5-12-11(9-10)14(15(23-12)19(21)22)17-6-2-8-18-7-1-3-13(18)20/h4-5,9,17H,1-3,6-8H2
InChIKey
VHHSQHQAEVEFCF-UHFFFAOYSA-N
Compound name
1-[3-[(5-chloro-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

353.0601 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.067376 181.7
[M+Na]+ 376.049318 189.2
[M-H]- 352.052824 188.5
[M+NH4]+ 371.093923 198.2
[M+K]+ 392.023258 179.5
[M+H-H2O]+ 336.057360 180.1
[M+HCOO]- 398.058301 196.8
[M+CH3COO]- 412.073951 205.0
[M+Na-2H]- 374.034766 182.9
[M]+ 353.05955142 184.7
[M]- 353.06064858 184.7
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.