CID 3052919

1-thiocoumarin, 3-amino-4-pyrrolidino-

Structural Information

Molecular Formula
C13H14N2OS
SMILES
C1CCN(C1)C2=C(C(=O)SC3=CC=CC=C32)N
InChI
InChI=1S/C13H14N2OS/c14-11-12(15-7-3-4-8-15)9-5-1-2-6-10(9)17-13(11)16/h1-2,5-6H,3-4,7-8,14H2
InChIKey
ZAHSCVRMDMZJKL-UHFFFAOYSA-N
Compound name
3-amino-4-pyrrolidin-1-ylthiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.08269 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.089966 152.3
[M+Na]+ 269.071908 161.5
[M-H]- 245.075414 158.6
[M+NH4]+ 264.116513 171.6
[M+K]+ 285.045848 156.3
[M+H-H2O]+ 229.079950 145.6
[M+HCOO]- 291.080891 169.4
[M+CH3COO]- 305.096541 164.8
[M+Na-2H]- 267.057356 154.1
[M]+ 246.08214142 151.2
[M]- 246.08323858 151.2
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.