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]+ 251.06375 154.9
[M+Na]+ 273.04569 165.5
[M-H]- 249.04919 160.8
[M+NH4]+ 268.09029 174.3
[M+K]+ 289.01963 162.9
[M+H-H2O]+ 233.05373 149.3
[M+HCOO]- 295.05467 170.3
[M+CH3COO]- 309.07032 167.3
[M+Na-2H]- 271.03114 161.2
[M]+ 250.05592 155.4
[M]- 250.05702 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.