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

63
Patents

230.06108 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.068356 145.8
[M+Na]+ 253.050298 155.8
[M-H]- 229.053804 149.4
[M+NH4]+ 248.094903 163.4
[M+K]+ 269.024238 153.6
[M+H-H2O]+ 213.058340 138.6
[M+HCOO]- 275.059281 160.1
[M+CH3COO]- 289.074931 158.0
[M+Na-2H]- 251.035746 155.0
[M]+ 230.06053142 144.0
[M]- 230.06162858 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