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]+ 297.134596 177.5
[M+Na]+ 319.116538 187.4
[M-H]- 295.120044 179.8
[M+NH4]+ 314.161143 183.3
[M+K]+ 335.090478 183.4
[M+H-H2O]+ 279.124580 167.5
[M+HCOO]- 341.125521 190.5
[M+CH3COO]- 355.141171 185.6
[M+Na-2H]- 317.101986 182.1
[M]+ 296.12677142 175.8
[M]- 296.12786858 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.