CID 760978

1-thiocoumarin, 3-amino-4-benzylamino-

Structural Information

Molecular Formula
C16H14N2OS
SMILES
C1=CC=C(C=C1)CNC2=C(C(=O)SC3=CC=CC=C32)N
InChI
InChI=1S/C16H14N2OS/c17-14-15(18-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16(14)19/h1-9,18H,10,17H2
InChIKey
KJEDMVFGPDAOMJ-UHFFFAOYSA-N
Compound name
3-amino-4-(benzylamino)thiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.08267 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08995 160.5
[M+Na]+ 305.07189 175.4
[M+NH4]+ 300.11649 170.5
[M+K]+ 321.04583 164.6
[M-H]- 281.07539 167.7
[M+Na-2H]- 303.05734 170.5
[M]+ 282.08212 165.3
[M]- 282.08322 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.