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]+ 209.05885 142.2
[M+Na]+ 231.04079 153.6
[M-H]- 207.04429 140.9
[M+NH4]+ 226.08539 159.8
[M+K]+ 247.01473 147.4
[M+H-H2O]+ 191.04883 133.7
[M+HCOO]- 253.04977 154.1
[M+CH3COO]- 267.06542 154.0
[M+Na-2H]- 229.02624 149.9
[M]+ 208.05102 141.8
[M]- 208.05212 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.