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 160.5
[M+Na]+ 321.03042 167.9
[M-H]- 297.03392 168.3
[M+NH4]+ 316.07502 175.6
[M+K]+ 337.00436 158.5
[M+H-H2O]+ 281.03846 156.9
[M+HCOO]- 343.03940 181.3
[M+CH3COO]- 357.05505 197.5
[M+Na-2H]- 319.01587 168.5
[M]+ 298.04065 160.4
[M]- 298.04175 160.4
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.