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]+ 247.08997 152.3
[M+Na]+ 269.07191 161.5
[M-H]- 245.07541 158.6
[M+NH4]+ 264.11651 171.6
[M+K]+ 285.04585 156.3
[M+H-H2O]+ 229.07995 145.6
[M+HCOO]- 291.08089 169.4
[M+CH3COO]- 305.09654 164.8
[M+Na-2H]- 267.05736 154.1
[M]+ 246.08214 151.2
[M]- 246.08324 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.