CID 452827

126234-04-6

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC1CN2C3=C(CN1CCO)C=CC=C3NC2=O
InChI
InChI=1S/C13H17N3O2/c1-9-7-16-12-10(8-15(9)5-6-17)3-2-4-11(12)14-13(16)18/h2-4,9,17H,5-8H2,1H3,(H,14,18)
InChIKey
CYAOZECYIGUAMM-UHFFFAOYSA-N
Compound name
10-(2-hydroxyethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.13208 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 156.4
[M+Na]+ 270.12130 165.8
[M-H]- 246.12480 157.1
[M+NH4]+ 265.16590 172.3
[M+K]+ 286.09524 164.1
[M+H-H2O]+ 230.12934 148.9
[M+HCOO]- 292.13028 172.0
[M+CH3COO]- 306.14593 167.3
[M+Na-2H]- 268.10675 161.0
[M]+ 247.13153 155.1
[M]- 247.13263 155.1
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.