CID 10106413

Chembl398040

Structural Information

Molecular Formula

C₁₅H₁₃NOS

SMILES

CC1=CC2=C(C=C1)OC(=N2)CSC3=CC=CC=C3

InChI

InChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16-15(17-14)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChIKey

ODHDXUKWFDXDBF-UHFFFAOYSA-N

Compound name

5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 255.0718 Da
Monoisotopic Mass: 4.2
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]+	256.07908	154.6
[M+Na]+	278.06102	166.2
[M-H]-	254.06452	162.8
[M+NH4]+	273.10562	173.1
[M+K]+	294.03496	162.1
[M+H-H2O]+	238.06906	147.9
[M+HCOO]-	300.07000	174.2
[M+CH3COO]-	314.08565	168.6
[M+Na-2H]-	276.04647	159.6
[M]+	255.07125	160.8
[M]-	255.07235	160.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.