CID 206834

Brn 0757448

Structural Information

Molecular Formula
C17H13ClN2O
SMILES
C1CN2C(=O)CC(=NC3=CC(=CC1=C32)Cl)C4=CC=CC=C4
InChI
InChI=1S/C17H13ClN2O/c18-13-8-12-6-7-20-16(21)10-14(11-4-2-1-3-5-11)19-15(9-13)17(12)20/h1-5,8-9H,6-7,10H2
InChIKey
YMJIDADCAOSFJT-UHFFFAOYSA-N
Compound name
6-chloro-10-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07894 168.5
[M+Na]+ 319.06088 179.1
[M-H]- 295.06438 175.0
[M+NH4]+ 314.10548 185.5
[M+K]+ 335.03482 175.4
[M+H-H2O]+ 279.06892 160.5
[M+HCOO]- 341.06986 182.5
[M+CH3COO]- 355.08551 179.9
[M+Na-2H]- 317.04633 172.4
[M]+ 296.07111 168.2
[M]- 296.07221 168.2
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

patents stripe