CID 15955641

Chembl200578

Structural Information

Molecular Formula
C18H23N3O3S
SMILES
CCCCOC1C(=O)N(C2=C(S1)C=CC(=C2)C(CN3C=CN=C3)O)C
InChI
InChI=1S/C18H23N3O3S/c1-3-4-9-24-18-17(23)20(2)14-10-13(5-6-16(14)25-18)15(22)11-21-8-7-19-12-21/h5-8,10,12,15,18,22H,3-4,9,11H2,1-2H3
InChIKey
GYPDRBBZPZEGBL-UHFFFAOYSA-N
Compound name
2-butoxy-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.14603 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15331 185.3
[M+Na]+ 384.13525 192.6
[M-H]- 360.13875 187.5
[M+NH4]+ 379.17985 196.9
[M+K]+ 400.10919 187.4
[M+H-H2O]+ 344.14329 176.9
[M+HCOO]- 406.14423 195.5
[M+CH3COO]- 420.15988 212.2
[M+Na-2H]- 382.12070 183.0
[M]+ 361.14548 189.3
[M]- 361.14658 189.3
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.