CID 3059104

Brn 5552541

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1C2COC(O2)(C3=NC=CN31)C4=CC=CC=C4
InChI
InChI=1S/C13H12N2O2/c1-2-4-10(5-3-1)13-12-14-6-7-15(12)8-11(17-13)9-16-13/h1-7,11H,8-9H2
InChIKey
RILZOIHQTKCTEH-UHFFFAOYSA-N
Compound name
1-phenyl-10,11-dioxa-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.08987 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 145.6
[M+Na]+ 251.079088 154.8
[M-H]- 227.082594 151.4
[M+NH4]+ 246.123693 166.1
[M+K]+ 267.053028 153.5
[M+H-H2O]+ 211.087130 138.5
[M+HCOO]- 273.088071 163.0
[M+CH3COO]- 287.103721 158.7
[M+Na-2H]- 249.064536 153.1
[M]+ 228.08932142 146.9
[M]- 228.09041858 146.9
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.