CID 670694

26060-06-0

Structural Information

Molecular Formula

C₁₂H₇NO₂S

SMILES

C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=CS3

InChI

InChI=1S/C12H7NO2S/c14-12-8-4-1-2-5-9(8)13-11(15-12)10-6-3-7-16-10/h1-7H

InChIKey

VGHJEBXWEGFRGH-UHFFFAOYSA-N

Compound name

2-thiophen-2-yl-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 57
Patents: 229.01974 Da
Monoisotopic Mass: 2.9
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]+	230.02702	144.2
[M+Na]+	252.00896	157.3
[M-H]-	228.01246	153.0
[M+NH4]+	247.05356	163.6
[M+K]+	267.98290	153.8
[M+H-H2O]+	212.01700	138.1
[M+HCOO]-	274.01794	165.2
[M+CH3COO]-	288.03359	159.4
[M+Na-2H]-	249.99441	150.9
[M]+	229.01919	150.2
[M]-	229.02029	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe