CID 14126159

25823-53-4

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

54
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 146.0
[M+Na]+ 253.05030 160.8
[M+NH4]+ 248.09490 155.7
[M+K]+ 269.02424 153.2
[M-H]- 229.05380 149.4
[M+Na-2H]- 251.03575 154.2
[M]+ 230.06053 149.6
[M]- 230.06163 149.6
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