CID 10570121

Schembl6955026

Structural Information

Molecular Formula
C22H18N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)C#CC4=CC=CC=C4)C
InChI
InChI=1S/C22H18N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-10,13-15H,3H2,1-2H3
InChIKey
DWHAWQHLPUTIJU-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-(2-phenylethynyl)-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

0
References

4
Patents

354.14807 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15535 187.4
[M+Na]+ 377.13729 198.6
[M-H]- 353.14079 188.2
[M+NH4]+ 372.18189 194.8
[M+K]+ 393.11123 191.5
[M+H-H2O]+ 337.14533 170.1
[M+HCOO]- 399.14627 196.2
[M+CH3COO]- 413.16192 194.0
[M+Na-2H]- 375.12274 190.1
[M]+ 354.14752 180.1
[M]- 354.14862 180.1
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

patents stripe