CID 383949

Nsc672913

Structural Information

Molecular Formula
C19H12ClN3
SMILES
C1C2=C(C=CC=N2)C3=C4N1C(=NC4=CC=C3)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C19H12ClN3/c20-13-5-1-4-12(10-13)19-22-16-8-2-6-15-14-7-3-9-21-17(14)11-23(19)18(15)16/h1-10H,11H2
InChIKey
XWXOIHSCXQYHOV-UHFFFAOYSA-N
Compound name
10-(3-chlorophenyl)-6,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,10,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07196 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07924 173.0
[M+Na]+ 340.06118 185.6
[M-H]- 316.06468 178.1
[M+NH4]+ 335.10578 189.2
[M+K]+ 356.03512 176.6
[M+H-H2O]+ 300.06922 162.4
[M+HCOO]- 362.07016 186.7
[M+CH3COO]- 376.08581 184.3
[M+Na-2H]- 338.04663 180.4
[M]+ 317.07141 177.5
[M]- 317.07251 177.5
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.