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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12642 168.3
[M+Na]+ 334.10836 176.1
[M-H]- 310.11186 174.7
[M+NH4]+ 329.15296 185.9
[M+K]+ 350.08230 173.5
[M+H-H2O]+ 294.11640 162.4
[M+HCOO]- 356.11734 180.0
[M+CH3COO]- 370.13299 201.1
[M+Na-2H]- 332.09381 168.6
[M]+ 311.11859 169.5
[M]- 311.11969 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.