CID 3059072

Brn 5608369

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1C2COC(O2)(C3=NC4=CC=CC=C4N31)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C17H13ClN2O2/c18-12-5-3-4-11(8-12)17-16-19-14-6-1-2-7-15(14)20(16)9-13(22-17)10-21-17/h1-8,13H,9-10H2
InChIKey
QYSDRADUFDGCMJ-UHFFFAOYSA-N
Compound name
1-(3-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]+ 313.073836 167.3
[M+Na]+ 335.055778 179.6
[M-H]- 311.059284 174.6
[M+NH4]+ 330.100383 186.6
[M+K]+ 351.029718 175.1
[M+H-H2O]+ 295.063820 159.6
[M+HCOO]- 357.064761 179.6
[M+CH3COO]- 371.080411 179.8
[M+Na-2H]- 333.041226 173.5
[M]+ 312.06601142 172.9
[M]- 312.06710858 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.