CID 44147414

91119-84-5

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CCCCO/N=C(\C)/C1=CC2=C(C=C1)SCC(=O)N2CC
InChI
InChI=1S/C16H22N2O2S/c1-4-6-9-20-17-12(3)13-7-8-15-14(10-13)18(5-2)16(19)11-21-15/h7-8,10H,4-6,9,11H2,1-3H3/b17-12+
InChIKey
ODIHOGWOBULCCR-SFQUDFHCSA-N
Compound name
6-[(E)-N-butoxy-C-methylcarbonimidoyl]-4-ethyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1402 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 170.7
[M+Na]+ 329.12942 176.9
[M-H]- 305.13292 174.3
[M+NH4]+ 324.17402 186.5
[M+K]+ 345.10336 173.2
[M+H-H2O]+ 289.13746 162.8
[M+HCOO]- 351.13840 185.6
[M+CH3COO]- 365.15405 210.3
[M+Na-2H]- 327.11487 171.6
[M]+ 306.13965 174.8
[M]- 306.14075 174.8
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.