CID 474638

5,11-dihydro-11-methylthio-2-methoxy-5-methyl-dipyrido[3,2-b:2',3'-e]azepine-6-one

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
CN1C2=C(C(C3=C(C1=O)C=CC=N3)SC)N=C(C=C2)OC
InChI
InChI=1S/C15H15N3O2S/c1-18-10-6-7-11(20-2)17-13(10)14(21-3)12-9(15(18)19)5-4-8-16-12/h4-8,14H,1-3H3
InChIKey
WEEDRCAVHQJJBQ-UHFFFAOYSA-N
Compound name
5-methoxy-9-methyl-2-methylsulfanyl-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.0885 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09578 167.6
[M+Na]+ 324.07772 177.5
[M-H]- 300.08122 170.9
[M+NH4]+ 319.12232 181.2
[M+K]+ 340.05166 177.1
[M+H-H2O]+ 284.08576 159.5
[M+HCOO]- 346.08670 179.7
[M+CH3COO]- 360.10235 178.2
[M+Na-2H]- 322.06317 171.1
[M]+ 301.08795 170.2
[M]- 301.08905 170.2
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