CID 72146

Vanitiolide

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S

SMILES

COC1=C(C=CC(=C1)C(=S)N2CCOCC2)O

InChI

InChI=1S/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3

InChIKey

WQYRHRAZNNRDIA-UHFFFAOYSA-N

Compound name

(4-hydroxy-3-methoxyphenyl)-morpholin-4-ylmethanethione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 16
References: 151
Patents: 253.07727 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]+	254.084546	155.1
[M+Na]+	276.066488	161.1
[M-H]-	252.069994	159.4
[M+NH4]+	271.111093	169.2
[M+K]+	292.040428	158.9
[M+H-H2O]+	236.074530	147.9
[M+HCOO]-	298.075471	167.1
[M+CH3COO]-	312.091121	188.8
[M+Na-2H]-	274.051936	156.3
[M]+	253.07672142	154.4
[M]-	253.07781858	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe