CID 3041120

Brn 0699726

Structural Information

Molecular Formula
C18H13ClN2O2
SMILES
C1CC2=C3C(=C1)C(=O)NC=C(N3C(=CC2=O)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H13ClN2O2/c19-16-9-15(22)12-7-4-8-13-17(12)21(16)14(10-20-18(13)23)11-5-2-1-3-6-11/h1-3,5-6,8-10H,4,7H2,(H,20,23)
InChIKey
GKYMWPVVIDDTRC-UHFFFAOYSA-N
Compound name
2-chloro-13-phenyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8,12-tetraene-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06656 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.073836 174.5
[M+Na]+ 347.055778 185.3
[M-H]- 323.059284 179.8
[M+NH4]+ 342.100383 188.2
[M+K]+ 363.029718 181.9
[M+H-H2O]+ 307.063820 166.4
[M+HCOO]- 369.064761 186.3
[M+CH3COO]- 383.080411 184.9
[M+Na-2H]- 345.041226 180.0
[M]+ 324.06601142 173.3
[M]- 324.06710858 173.3
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.