CID 463564

Dipyridodiazepinone deriv. 44

Structural Information

Molecular Formula
C18H16N4OS
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=CS4)C
InChI
InChI=1S/C18H16N4OS/c1-3-22-16-12(6-4-10-19-16)18(23)21(2)14-9-8-13(20-17(14)22)15-7-5-11-24-15/h4-11H,3H2,1-2H3
InChIKey
YFEJBNCFMFTPFP-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-thiophen-2-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

336.1045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11178 181.7
[M+Na]+ 359.09372 192.5
[M-H]- 335.09722 187.2
[M+NH4]+ 354.13832 194.3
[M+K]+ 375.06766 189.6
[M+H-H2O]+ 319.10176 172.2
[M+HCOO]- 381.10270 193.7
[M+CH3COO]- 395.11835 191.7
[M+Na-2H]- 357.07917 182.4
[M]+ 336.10395 182.9
[M]- 336.10505 182.9
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.