CID 474639

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

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC1(C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)OC)C)SC
InChI
InChI=1S/C16H17N3O2S/c1-16(22-4)13-10(6-5-9-17-13)15(20)19(2)11-7-8-12(21-3)18-14(11)16/h5-9H,1-4H3
InChIKey
FZZPQWOCURZNAK-UHFFFAOYSA-N
Compound name
5-methoxy-2,9-dimethyl-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

315.10416 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.3
[M+Na]+ 338.09338 181.5
[M-H]- 314.09688 174.6
[M+NH4]+ 333.13798 186.2
[M+K]+ 354.06732 180.8
[M+H-H2O]+ 298.10142 163.0
[M+HCOO]- 360.10236 183.0
[M+CH3COO]- 374.11801 181.8
[M+Na-2H]- 336.07883 175.5
[M]+ 315.10361 174.4
[M]- 315.10471 174.4
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

patents stripe