CID 206822

Brn 0958547

Structural Information

Molecular Formula
C11H11ClN2
SMILES
C1CNC2=C3C(=CC(=C2)Cl)C=CN3C1
InChI
InChI=1S/C11H11ClN2/c12-9-6-8-2-5-14-4-1-3-13-10(7-9)11(8)14/h2,5-7,13H,1,3-4H2
InChIKey
QOFYBPLHSJHDIO-UHFFFAOYSA-N
Compound name
6-chloro-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

206.06108 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.068356 141.6
[M+Na]+ 229.050298 152.0
[M-H]- 205.053804 143.9
[M+NH4]+ 224.094903 161.6
[M+K]+ 245.024238 149.0
[M+H-H2O]+ 189.058340 135.2
[M+HCOO]- 251.059281 155.9
[M+CH3COO]- 265.074931 154.1
[M+Na-2H]- 227.035746 148.8
[M]+ 206.06053142 139.9
[M]- 206.06162858 139.9
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

patents stripe