CID 453336

133627-22-2

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)OC
InChI
InChI=1S/C14H14N4O2/c1-3-18-12-9(5-4-7-15-12)14(19)17-11-10(20-2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKey
NEXOHOYQUTXPTJ-UHFFFAOYSA-N
Compound name
2-ethyl-7-methoxy-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

1
References

0
Patents

270.11166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.118936 162.3
[M+Na]+ 293.100878 172.1
[M-H]- 269.104384 163.1
[M+NH4]+ 288.145483 174.5
[M+K]+ 309.074818 170.9
[M+H-H2O]+ 253.108920 152.6
[M+HCOO]- 315.109861 176.9
[M+CH3COO]- 329.125511 172.5
[M+Na-2H]- 291.086326 169.3
[M]+ 270.11111142 161.0
[M]- 270.11220858 161.0
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.