CID 139597156

Bh517-t2so2

Structural Information

Molecular Formula

C₁₅H₂₁NO₄S

SMILES

CCCC1=NC2=C(O1)CC(CC2=O)C3CCCS(=O)(=O)C3

InChI

InChI=1S/C15H21NO4S/c1-2-4-14-16-15-12(17)7-11(8-13(15)20-14)10-5-3-6-21(18,19)9-10/h10-11H,2-9H2,1H3

InChIKey

SSLMIMBQRXNQPD-UHFFFAOYSA-N

Compound name

6-(1,1-dioxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 311.11914 Da
Monoisotopic Mass: 2.0
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]+	312.126416	168.3
[M+Na]+	334.108358	176.1
[M-H]-	310.111864	174.7
[M+NH4]+	329.152963	185.9
[M+K]+	350.082298	173.5
[M+H-H2O]+	294.116400	162.4
[M+HCOO]-	356.117341	180.0
[M+CH3COO]-	370.132991	201.1
[M+Na-2H]-	332.093806	168.6
[M]+	311.11859142	169.5
[M]-	311.11968858	169.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.