CID 383196

Nsc671315

Structural Information

Molecular Formula
C15H12N4OS
SMILES
COC1=CC2=C(C=C1)N3C(=NC4=CC=CC=C4SC3=N2)N
InChI
InChI=1S/C15H12N4OS/c1-20-9-6-7-12-11(8-9)18-15-19(12)14(16)17-10-4-2-3-5-13(10)21-15/h2-8H,1H3,(H2,16,17)
InChIKey
VTDSJRVANHDMFK-UHFFFAOYSA-N
Compound name
8-methoxybenzimidazolo[2,1-b][1,3,5]benzothiadiazepin-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07318 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08046 166.9
[M+Na]+ 319.06240 179.1
[M-H]- 295.06590 172.0
[M+NH4]+ 314.10700 183.2
[M+K]+ 335.03634 177.0
[M+H-H2O]+ 279.07044 159.7
[M+HCOO]- 341.07138 182.7
[M+CH3COO]- 355.08703 178.6
[M+Na-2H]- 317.04785 172.7
[M]+ 296.07263 169.8
[M]- 296.07373 169.8
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.