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

literature stripe

Patent stripe

patents stripe