CID 4135358

401819-95-2

Structural Information

Molecular Formula

C₁₆H₁₃NO₃S

SMILES

CC1=C(C=CC(=C1)O)C(=O)CSC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C16H13NO3S/c1-10-8-11(18)6-7-12(10)14(19)9-21-16-17-13-4-2-3-5-15(13)20-16/h2-8,18H,9H2,1H3

InChIKey

MVRNSYUDKBGNIY-UHFFFAOYSA-N

Compound name

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-hydroxy-2-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 299.0616 Da
Monoisotopic Mass: 4.0
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]+	300.068876	166.1
[M+Na]+	322.050818	177.0
[M-H]-	298.054324	173.2
[M+NH4]+	317.095423	181.9
[M+K]+	338.024758	172.9
[M+H-H2O]+	282.058860	159.5
[M+HCOO]-	344.059801	183.2
[M+CH3COO]-	358.075451	178.7
[M+Na-2H]-	320.036266	168.8
[M]+	299.06105142	172.8
[M]-	299.06214858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe