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]+ 302.095776 167.6
[M+Na]+ 324.077718 177.5
[M-H]- 300.081224 170.9
[M+NH4]+ 319.122323 181.2
[M+K]+ 340.051658 177.1
[M+H-H2O]+ 284.085760 159.5
[M+HCOO]- 346.086701 179.7
[M+CH3COO]- 360.102351 178.2
[M+Na-2H]- 322.063166 171.1
[M]+ 301.08795142 170.2
[M]- 301.08904858 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