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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13148 171.5
[M+Na]+ 330.11342 182.7
[M+NH4]+ 325.15802 178.6
[M+K]+ 346.08736 175.0
[M-H]- 306.11692 173.8
[M+Na-2H]- 328.09887 173.7
[M]+ 307.12365 174.1
[M]- 307.12475 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.