CID 68810

Dazolicine

Structural Information

Molecular Formula
C17H24ClN3S
SMILES
CC(C)N1CCN=C1CN2CCCCSC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C17H24ClN3S/c1-13(2)21-9-7-19-17(21)12-20-8-3-4-10-22-16-6-5-14(18)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKey
RZAGBWYFAWQKAE-UHFFFAOYSA-N
Compound name
8-chloro-6-[(1-propan-2-yl-4,5-dihydroimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,6-benzothiazocine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

34
Patents

337.13794 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.145216 174.0
[M+Na]+ 360.127158 178.8
[M-H]- 336.130664 175.5
[M+NH4]+ 355.171763 180.3
[M+K]+ 376.101098 177.0
[M+H-H2O]+ 320.135200 169.0
[M+HCOO]- 382.136141 176.1
[M+CH3COO]- 396.151791 177.0
[M+Na-2H]- 358.112606 169.9
[M]+ 337.13739142 173.9
[M]- 337.13848858 173.9
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

patents stripe