CID 3042373

1-thiocoumarin, 3-amino-4-butylamino-

Structural Information

Molecular Formula
C13H16N2OS
SMILES
CCCCNC1=C(C(=O)SC2=CC=CC=C21)N
InChI
InChI=1S/C13H16N2OS/c1-2-3-8-15-12-9-6-4-5-7-10(9)17-13(16)11(12)14/h4-7,15H,2-3,8,14H2,1H3
InChIKey
SPSOWEKPBOWJOV-UHFFFAOYSA-N
Compound name
3-amino-4-(butylamino)thiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.09833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10561 153.2
[M+Na]+ 271.08755 165.6
[M+NH4]+ 266.13215 162.4
[M+K]+ 287.06149 156.1
[M-H]- 247.09105 157.5
[M+Na-2H]- 269.07300 159.6
[M]+ 248.09778 156.6
[M]- 248.09888 156.6
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.