CID 3042371

1-thiocoumarin, 3-nitro-4-anilino-

Structural Information

Molecular Formula
C15H10N2O3S
SMILES
C1=CC=C(C=C1)NC2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O3S/c18-15-14(17(19)20)13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-15/h1-9,16H
InChIKey
LIBDTFQESDZGLE-UHFFFAOYSA-N
Compound name
4-anilino-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

298.0412 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.04848 159.1
[M+Na]+ 321.03042 174.9
[M+NH4]+ 316.07502 168.5
[M+K]+ 337.00436 167.5
[M-H]- 297.03392 166.5
[M+Na-2H]- 319.01587 168.9
[M]+ 298.04065 163.9
[M]- 298.04175 163.9
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.