CID 2876243

1-thiocoumarin, 4-morpholino-3-nitro-

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
C1COCCN1C2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O4S/c16-13-12(15(17)18)11(14-5-7-19-8-6-14)9-3-1-2-4-10(9)20-13/h1-4H,5-8H2
InChIKey
QDDWUXMLUIAZJR-UHFFFAOYSA-N
Compound name
4-morpholin-4-yl-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

292.0518 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 159.3
[M+Na]+ 315.04102 165.5
[M-H]- 291.04452 165.9
[M+NH4]+ 310.08562 172.3
[M+K]+ 331.01496 158.6
[M+H-H2O]+ 275.04906 155.6
[M+HCOO]- 337.05000 173.9
[M+CH3COO]- 351.06565 192.7
[M+Na-2H]- 313.02647 166.0
[M]+ 292.05125 157.4
[M]- 292.05235 157.4
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

No patent data available for this compound.