CID 154700103

Ns00117812

Structural Information

Molecular Formula
C16H16N4O2
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CCO
InChI
InChI=1S/C16H16N4O2/c21-9-6-10-5-8-18-15-13(10)19-16(22)12-2-1-7-17-14(12)20(15)11-3-4-11/h1-2,5,7-8,11,21H,3-4,6,9H2,(H,19,22)
InChIKey
YCSZLSPYGSAXJE-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(2-hydroxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12732 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 177.5
[M+Na]+ 319.11654 187.4
[M-H]- 295.12004 179.8
[M+NH4]+ 314.16114 183.3
[M+K]+ 335.09048 183.4
[M+H-H2O]+ 279.12458 167.5
[M+HCOO]- 341.12552 190.5
[M+CH3COO]- 355.14117 185.6
[M+Na-2H]- 317.10199 182.1
[M]+ 296.12677 175.8
[M]- 296.12787 175.8
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

No patent data available for this compound.