CID 3050356

4-benzylamino-3-nitro-1-thiocoumarin

Structural Information

Molecular Formula
C16H12N2O3S
SMILES
C1=CC=C(C=C1)CNC2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O3S/c19-16-15(18(20)21)14(12-8-4-5-9-13(12)22-16)17-10-11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKey
CBIACJWRJQGSOI-UHFFFAOYSA-N
Compound name
4-(benzylamino)-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.05685 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.064126 165.1
[M+Na]+ 335.046068 172.0
[M-H]- 311.049574 172.7
[M+NH4]+ 330.090673 179.7
[M+K]+ 351.020008 162.4
[M+H-H2O]+ 295.054110 161.3
[M+HCOO]- 357.055051 185.6
[M+CH3COO]- 371.070701 200.5
[M+Na-2H]- 333.031516 172.6
[M]+ 312.05630142 165.3
[M]- 312.05739858 165.3
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.