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]+ 313.06413 165.1
[M+Na]+ 335.04607 172.0
[M-H]- 311.04957 172.7
[M+NH4]+ 330.09067 179.7
[M+K]+ 351.02001 162.4
[M+H-H2O]+ 295.05411 161.3
[M+HCOO]- 357.05505 185.6
[M+CH3COO]- 371.07070 200.5
[M+Na-2H]- 333.03152 172.6
[M]+ 312.05630 165.3
[M]- 312.05740 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.