CID 3046690

Dibenz(b,f)imidazo(1,2-d)(1,4)thiazepine

Structural Information

Molecular Formula
C15H10N2S
SMILES
C1=CC=C2C(=C1)C3=NC=CN3C4=CC=CC=C4S2
InChI
InChI=1S/C15H10N2S/c1-3-7-13-11(5-1)15-16-9-10-17(15)12-6-2-4-8-14(12)18-13/h1-10H
InChIKey
QHXRJYPWVXAIED-UHFFFAOYSA-N
Compound name
13-thia-2,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.05647 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.063746 154.9
[M+Na]+ 273.045688 165.5
[M-H]- 249.049194 160.8
[M+NH4]+ 268.090293 174.3
[M+K]+ 289.019628 162.9
[M+H-H2O]+ 233.053730 149.3
[M+HCOO]- 295.054671 170.3
[M+CH3COO]- 309.070321 167.3
[M+Na-2H]- 271.031136 161.2
[M]+ 250.05592142 155.4
[M]- 250.05701858 155.4
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.