CID 214710

Brn 0622018

Structural Information

Molecular Formula
C14H14ClN3O
SMILES
C1CCN2C(C1)CN3C2=NC4=C(C3=O)C=C(C=C4)Cl
InChI
InChI=1S/C14H14ClN3O/c15-9-4-5-12-11(7-9)13(19)18-8-10-3-1-2-6-17(10)14(18)16-12/h4-5,7,10H,1-3,6,8H2
InChIKey
RJOQAWVTBGUWMO-UHFFFAOYSA-N
Compound name
5-chloro-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.08255 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.089826 161.5
[M+Na]+ 298.071768 172.2
[M-H]- 274.075274 163.3
[M+NH4]+ 293.116373 179.4
[M+K]+ 314.045708 165.4
[M+H-H2O]+ 258.079810 152.7
[M+HCOO]- 320.080751 171.6
[M+CH3COO]- 334.096401 172.4
[M+Na-2H]- 296.057216 166.0
[M]+ 275.08200142 161.4
[M]- 275.08309858 161.4
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.