CID 3066690

Azetidine, 3-methoxy-1-((7-oxo-8-phenyl-7h-pyrido(1,2-b)thieno(2,3-d)pyridazin-10-yl)carbonyl)-

Structural Information

Molecular Formula
C21H17N3O3S
SMILES
COC1CN(C1)C(=O)C2=C3C4=C(C=CS4)C=NN3C(=O)C(=C2)C5=CC=CC=C5
InChI
InChI=1S/C21H17N3O3S/c1-27-15-11-23(12-15)20(25)17-9-16(13-5-3-2-4-6-13)21(26)24-18(17)19-14(10-22-24)7-8-28-19/h2-10,15H,11-12H2,1H3
InChIKey
CMLWYJJXQXLJTA-UHFFFAOYSA-N
Compound name
13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,7,11-pentaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

391.09906 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10634 186.7
[M+Na]+ 414.08828 195.8
[M-H]- 390.09178 194.5
[M+NH4]+ 409.13288 191.9
[M+K]+ 430.06222 193.1
[M+H-H2O]+ 374.09632 171.5
[M+HCOO]- 436.09726 199.5
[M+CH3COO]- 450.11291 196.2
[M+Na-2H]- 412.07373 187.4
[M]+ 391.09851 200.9
[M]- 391.09961 200.9
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

patents stripe