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 151.9
[M+Na]+ 271.08755 160.4
[M-H]- 247.09105 156.2
[M+NH4]+ 266.13215 170.5
[M+K]+ 287.06149 155.1
[M+H-H2O]+ 231.09559 145.3
[M+HCOO]- 293.09653 171.4
[M+CH3COO]- 307.11218 198.5
[M+Na-2H]- 269.07300 156.3
[M]+ 248.09778 153.7
[M]- 248.09888 153.7
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.