CID 6481069

4-cyclooctyl-2-propanoyl-1,4-benzothiazin-3-one

Structural Information

Molecular Formula
C19H25NO2S
SMILES
CCC(=O)C1C(=O)N(C2=CC=CC=C2S1)C3CCCCCCC3
InChI
InChI=1S/C19H25NO2S/c1-2-16(21)18-19(22)20(14-10-6-4-3-5-7-11-14)15-12-8-9-13-17(15)23-18/h8-9,12-14,18H,2-7,10-11H2,1H3
InChIKey
XXDSTPKBTTWMGU-UHFFFAOYSA-N
Compound name
4-cyclooctyl-2-propanoyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1606 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16788 169.3
[M+Na]+ 354.14982 172.6
[M-H]- 330.15332 171.4
[M+NH4]+ 349.19442 175.5
[M+K]+ 370.12376 171.4
[M+H-H2O]+ 314.15786 164.5
[M+HCOO]- 376.15880 173.0
[M+CH3COO]- 390.17445 172.2
[M+Na-2H]- 352.13527 166.1
[M]+ 331.16005 167.4
[M]- 331.16115 167.4
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.