CID 463567

Dipyridodiazepinone deriv. 47

Structural Information

Molecular Formula
C17H15N5OS
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CN=CS4)C
InChI
InChI=1S/C17H15N5OS/c1-3-22-15-11(5-4-8-19-15)17(23)21(2)13-7-6-12(20-16(13)22)14-9-18-10-24-14/h4-10H,3H2,1-2H3
InChIKey
JFVMTILABAYJGC-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-(1,3-thiazol-5-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

0
Patents

337.09973 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10701 181.7
[M+Na]+ 360.08895 193.3
[M-H]- 336.09245 186.2
[M+NH4]+ 355.13355 193.0
[M+K]+ 376.06289 190.1
[M+H-H2O]+ 320.09699 171.3
[M+HCOO]- 382.09793 192.9
[M+CH3COO]- 396.11358 191.4
[M+Na-2H]- 358.07440 182.8
[M]+ 337.09918 183.1
[M]- 337.10028 183.1
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.