CID 3077715

Brn 4325341

Structural Information

Molecular Formula

C₁₆H₂₁NO₃S

SMILES

CCC(CSCC)C(=O)C1=CC2=C(C=C1)N(C(=O)CO2)C

InChI

InChI=1S/C16H21NO3S/c1-4-11(10-21-5-2)16(19)12-6-7-13-14(8-12)20-9-15(18)17(13)3/h6-8,11H,4-5,9-10H2,1-3H3

InChIKey

LTSJFJRTZBGVIH-UHFFFAOYSA-N

Compound name

7-[2-(ethylsulfanylmethyl)butanoyl]-4-methyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.1242 Da
Monoisotopic Mass: 2.6
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]+	308.131476	170.4
[M+Na]+	330.113418	176.8
[M-H]-	306.116924	173.5
[M+NH4]+	325.158023	184.4
[M+K]+	346.087358	174.3
[M+H-H2O]+	290.121460	163.2
[M+HCOO]-	352.122401	181.3
[M+CH3COO]-	366.138051	206.6
[M+Na-2H]-	328.098866	170.2
[M]+	307.12365142	174.9
[M]-	307.12474858	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.