CID 3042374

1-thiocoumarin, 3-amino-4-diethylamino-

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]+ 249.105606 152.8
[M+Na]+ 271.087548 161.4
[M-H]- 247.091054 158.6
[M+NH4]+ 266.132153 172.0
[M+K]+ 287.061488 157.6
[M+H-H2O]+ 231.095590 146.0
[M+HCOO]- 293.096531 172.7
[M+CH3COO]- 307.112181 201.8
[M+Na-2H]- 269.072996 156.4
[M]+ 248.09778142 155.9
[M]- 248.09887858 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.