CID 11435957

Chrycorin

Structural Information

Molecular Formula

C₁₂H₁₂O₂S

SMILES

C1CC2=C(C(=O)CC2OC1)C3=CC=CS3

InChI

InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2

InChIKey

FCVWHDAKNZMSON-UHFFFAOYSA-N

Compound name

5-thiophen-2-yl-3,4,7,7a-tetrahydro-2H-cyclopenta[b]pyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 220.0558 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.063076	147.2
[M+Na]+	243.045018	156.0
[M-H]-	219.048524	156.0
[M+NH4]+	238.089623	169.8
[M+K]+	259.018958	154.1
[M+H-H2O]+	203.053060	143.2
[M+HCOO]-	265.054001	164.6
[M+CH3COO]-	279.069651	161.1
[M+Na-2H]-	241.030466	147.8
[M]+	220.05525142	148.2
[M]-	220.05634858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe