CID 14126159

5-chloro-3,4-diazatricyclo[9.4.0.0,2,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

Structural Information

Molecular Formula
C13H11ClN2
SMILES
C1CC2=CC=CC=C2C3=NN=C(C=C3C1)Cl
InChI
InChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2
InChIKey
PJMKITDIWYPIHU-UHFFFAOYSA-N
Compound name
5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

230.06108 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06836 145.8
[M+Na]+ 253.05030 155.8
[M-H]- 229.05380 149.4
[M+NH4]+ 248.09490 163.4
[M+K]+ 269.02424 153.6
[M+H-H2O]+ 213.05834 138.6
[M+HCOO]- 275.05928 160.1
[M+CH3COO]- 289.07493 158.0
[M+Na-2H]- 251.03575 155.0
[M]+ 230.06053 144.0
[M]- 230.06163 144.0
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