CID 2876413

1-thiocoumarin, 3-nitro-4-pyrrolidino-

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1CCN(C1)C2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O3S/c16-13-12(15(17)18)11(14-7-3-4-8-14)9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2
InChIKey
CHWJRSGPNCEBJT-UHFFFAOYSA-N
Compound name
3-nitro-4-pyrrolidin-1-ylthiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

276.05685 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 158.6
[M+Na]+ 299.04607 166.0
[M-H]- 275.04957 165.2
[M+NH4]+ 294.09067 175.7
[M+K]+ 315.02001 157.7
[M+H-H2O]+ 259.05411 156.0
[M+HCOO]- 321.05505 176.0
[M+CH3COO]- 335.07070 189.7
[M+Na-2H]- 297.03152 162.6
[M]+ 276.05630 157.1
[M]- 276.05740 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe