CID 760978

3-amino-4-benzylamino-1-thiocoumarin

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]+ 283.089946 159.7
[M+Na]+ 305.071888 168.5
[M-H]- 281.075394 167.2
[M+NH4]+ 300.116493 176.4
[M+K]+ 321.045828 162.0
[M+H-H2O]+ 265.079930 152.1
[M+HCOO]- 327.080871 179.9
[M+CH3COO]- 341.096521 171.7
[M+Na-2H]- 303.057336 165.4
[M]+ 282.08212142 160.2
[M]- 282.08321858 160.2
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.