CID 3059066

Brn 5558142

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CCC12C3=NC4=CC=CC=C4N3CC(O1)CO2
InChI
InChI=1S/C13H14N2O2/c1-2-13-12-14-10-5-3-4-6-11(10)15(12)7-9(17-13)8-16-13/h3-6,9H,2,7-8H2,1H3
InChIKey
BQCFINLVOCMUGS-UHFFFAOYSA-N
Compound name
1-ethyl-14,15-dioxa-3,10-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 146.9
[M+Na]+ 253.09475 158.0
[M-H]- 229.09825 150.9
[M+NH4]+ 248.13935 169.0
[M+K]+ 269.06869 156.2
[M+H-H2O]+ 213.10279 140.6
[M+HCOO]- 275.10373 163.9
[M+CH3COO]- 289.11938 160.4
[M+Na-2H]- 251.08020 155.1
[M]+ 230.10498 151.2
[M]- 230.10608 151.2
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.