CID 206818

Brn 0749316

Structural Information

Molecular Formula
C13H16N2O
SMILES
CCOC1=NCCN2CCC3=C2C1=CC=C3
InChI
InChI=1S/C13H16N2O/c1-2-16-13-11-5-3-4-10-6-8-15(12(10)11)9-7-14-13/h3-5H,2,6-9H2,1H3
InChIKey
NMENLSKFSMWICU-UHFFFAOYSA-N
Compound name
9-ethoxy-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.12627 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 147.7
[M+Na]+ 239.11549 155.1
[M-H]- 215.11899 151.1
[M+NH4]+ 234.16009 167.0
[M+K]+ 255.08943 154.6
[M+H-H2O]+ 199.12353 140.8
[M+HCOO]- 261.12447 165.9
[M+CH3COO]- 275.14012 159.6
[M+Na-2H]- 237.10094 153.7
[M]+ 216.12572 146.4
[M]- 216.12682 146.4
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

No patent data available for this compound.