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]+ 249.105606 151.9
[M+Na]+ 271.087548 160.4
[M-H]- 247.091054 156.2
[M+NH4]+ 266.132153 170.5
[M+K]+ 287.061488 155.1
[M+H-H2O]+ 231.095590 145.3
[M+HCOO]- 293.096531 171.4
[M+CH3COO]- 307.112181 198.5
[M+Na-2H]- 269.072996 156.3
[M]+ 248.09778142 153.7
[M]- 248.09887858 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.