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]+ 354.06738 181.7
[M+Na]+ 376.04932 189.2
[M-H]- 352.05282 188.5
[M+NH4]+ 371.09392 198.2
[M+K]+ 392.02326 179.5
[M+H-H2O]+ 336.05736 180.1
[M+HCOO]- 398.05830 196.8
[M+CH3COO]- 412.07395 205.0
[M+Na-2H]- 374.03477 182.9
[M]+ 353.05955 184.7
[M]- 353.06065 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.