CID 3042374

3-amino-4-diethylamino-1-thiocoumarin

Structural Information

Molecular Formula
C13H16N2OS
SMILES
CCN(CC)C1=C(C(=O)SC2=CC=CC=C21)N
InChI
InChI=1S/C13H16N2OS/c1-3-15(4-2)12-9-7-5-6-8-10(9)17-13(16)11(12)14/h5-8H,3-4,14H2,1-2H3
InChIKey
IELZNSLIOHAMQZ-UHFFFAOYSA-N
Compound name
3-amino-4-(diethylamino)thiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.09833 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10561 152.8
[M+Na]+ 271.08755 161.4
[M-H]- 247.09105 158.6
[M+NH4]+ 266.13215 172.0
[M+K]+ 287.06149 157.6
[M+H-H2O]+ 231.09559 146.0
[M+HCOO]- 293.09653 172.7
[M+CH3COO]- 307.11218 201.8
[M+Na-2H]- 269.07300 156.4
[M]+ 248.09778 155.9
[M]- 248.09888 155.9
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.