CID 186060

2,8-dimethylphenoxathiin

Structural Information

Molecular Formula

C₁₄H₁₂OS

SMILES

CC1=CC2=C(C=C1)OC3=C(S2)C=C(C=C3)C

InChI

InChI=1S/C14H12OS/c1-9-3-5-11-13(7-9)16-14-8-10(2)4-6-12(14)15-11/h3-8H,1-2H3

InChIKey

FNLBYUMDLZWDPC-UHFFFAOYSA-N

Compound name

2,8-dimethylphenoxathiine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 228.06088 Da
Monoisotopic Mass: 5.3
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]+	229.06816	144.5
[M+Na]+	251.05010	154.9
[M-H]-	227.05360	151.3
[M+NH4]+	246.09470	164.8
[M+K]+	267.02404	151.6
[M+H-H2O]+	211.05814	138.7
[M+HCOO]-	273.05908	160.3
[M+CH3COO]-	287.07473	158.3
[M+Na-2H]-	249.03555	151.6
[M]+	228.06033	147.9
[M]-	228.06143	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe