CID 15955639

Chembl369987

Structural Information

Molecular Formula
C18H23N3O2S
SMILES
CCCCC1C(=O)N(C2=C(S1)C=CC(=C2)C(CN3C=CN=C3)O)C
InChI
InChI=1S/C18H23N3O2S/c1-3-4-5-17-18(23)20(2)14-10-13(6-7-16(14)24-17)15(22)11-21-9-8-19-12-21/h6-10,12,15,17,22H,3-5,11H2,1-2H3
InChIKey
ZJLBQRKEHPQZFP-UHFFFAOYSA-N
Compound name
2-butyl-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

345.1511 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15838 182.5
[M+Na]+ 368.14032 190.1
[M-H]- 344.14382 184.7
[M+NH4]+ 363.18492 194.9
[M+K]+ 384.11426 184.3
[M+H-H2O]+ 328.14836 174.2
[M+HCOO]- 390.14930 192.5
[M+CH3COO]- 404.16495 210.1
[M+Na-2H]- 366.12577 179.9
[M]+ 345.15055 185.0
[M]- 345.15165 185.0
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.