CID 3044266

Brn 1154636

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1C2COC(O2)(C3=NC4=CC=CC=C4N31)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C17H13ClN2O2/c18-12-7-5-11(6-8-12)17-16-19-14-3-1-2-4-15(14)20(16)9-13(22-17)10-21-17/h1-8,13H,9-10H2
InChIKey
BBOFMUCCLHHAAF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

312.06656 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 167.3
[M+Na]+ 335.05578 179.6
[M-H]- 311.05928 174.6
[M+NH4]+ 330.10038 186.6
[M+K]+ 351.02972 175.1
[M+H-H2O]+ 295.06382 159.6
[M+HCOO]- 357.06476 179.6
[M+CH3COO]- 371.08041 179.8
[M+Na-2H]- 333.04123 173.5
[M]+ 312.06601 172.9
[M]- 312.06711 172.9
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.