CID 6335021

10-hydroxy-2-methoxy-5-methyl-11-methylsulfanyl-11h-dipyrido[[?],[?]]azepin-6-one

Structural Information

Molecular Formula
C15H16N3O3S
SMILES
CN1C2=C(C(C3=C(C1=O)C=CC=[N+]3O)SC)N=C(C=C2)OC
InChI
InChI=1S/C15H16N3O3S/c1-17-10-6-7-11(21-2)16-12(10)14(22-3)13-9(15(17)19)5-4-8-18(13)20/h4-8,14,20H,1-3H3/q+1
InChIKey
VNWTXZULRUXITF-UHFFFAOYSA-N
Compound name
15-hydroxy-5-methoxy-9-methyl-2-methylsulfanyl-4,9-diaza-15-azoniatricyclo[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

0
Patents

318.09125 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09853 172.1
[M+Na]+ 341.08047 181.5
[M-H]- 317.08397 174.7
[M+NH4]+ 336.12507 184.2
[M+K]+ 357.05441 176.2
[M+H-H2O]+ 301.08851 166.7
[M+HCOO]- 363.08945 182.5
[M+CH3COO]- 377.10510 200.5
[M+Na-2H]- 339.06592 177.1
[M]+ 318.09070 173.1
[M]- 318.09180 173.1
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.