CID 463552

Dipyridodiazepinone deriv. 32

Structural Information

Molecular Formula
C18H21N5OS
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)N4CCSCC4
InChI
InChI=1S/C18H21N5OS/c1-3-23-16-13(5-4-6-19-16)18(24)21-15-12(2)11-14(20-17(15)23)22-7-9-25-10-8-22/h4-6,11H,3,7-10H2,1-2H3,(H,21,24)
InChIKey
AGENJFMITVLRBS-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-5-thiomorpholin-4-yl-2,4,9,15-tetrazatricyclo[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

1
References

2
Patents

355.14667 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15395 187.4
[M+Na]+ 378.13589 194.9
[M-H]- 354.13939 188.5
[M+NH4]+ 373.18049 195.0
[M+K]+ 394.10983 191.4
[M+H-H2O]+ 338.14393 175.9
[M+HCOO]- 400.14487 191.8
[M+CH3COO]- 414.16052 194.0
[M+Na-2H]- 376.12134 188.1
[M]+ 355.14612 182.4
[M]- 355.14722 182.4
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

No patent data available for this compound.