CID 129947376

4-chloro-3,7,8,12-tetraazatricyclo[7.4.0.0,2,7]trideca-1,3,5,8-tetraene hydrochloride

Structural Information

Molecular Formula
C9H9ClN4
SMILES
C1CNCC2=C3N=C(C=CN3N=C21)Cl
InChI
InChI=1S/C9H9ClN4/c10-8-2-4-14-9(12-8)6-5-11-3-1-7(6)13-14/h2,4,11H,1,3,5H2
InChIKey
AKOWGDCXZDONSI-UHFFFAOYSA-N
Compound name
4-chloro-3,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.05157 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.058846 142.2
[M+Na]+ 231.040788 153.6
[M-H]- 207.044294 140.9
[M+NH4]+ 226.085393 159.8
[M+K]+ 247.014728 147.4
[M+H-H2O]+ 191.048830 133.7
[M+HCOO]- 253.049771 154.1
[M+CH3COO]- 267.065421 154.0
[M+Na-2H]- 229.026236 149.9
[M]+ 208.05102142 141.8
[M]- 208.05211858 141.8
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.