CID 189509

117639-11-9

Structural Information

Molecular Formula

C₁₁H₁₆N₂OS

SMILES

CC[C@H]1[C@H](CSC1=O)CC2=CN=CN2C

InChI

InChI=1S/C11H16N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

InChIKey

JEKWFJIPBJGBJT-WPRPVWTQSA-N

Compound name

(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 219
Patents: 224.09833 Da
Monoisotopic Mass: 1.6
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]+	225.105606	151.1
[M+Na]+	247.087548	160.6
[M-H]-	223.091054	156.1
[M+NH4]+	242.132153	171.5
[M+K]+	263.061488	157.8
[M+H-H2O]+	207.095590	144.7
[M+HCOO]-	269.096531	168.1
[M+CH3COO]-	283.112181	187.7
[M+Na-2H]-	245.072996	148.1
[M]+	224.09778142	153.5
[M]-	224.09887858	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe