CID 71301182

Kl 169

Structural Information

Molecular Formula
C17H13ClN3O
SMILES
C1=CC=C2C3C(N=CN=[N+]3C=CC2=C1)(C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C17H13ClN3O/c18-14-7-5-13(6-8-14)17(22)16-15-4-2-1-3-12(15)9-10-21(16)20-11-19-17/h1-11,16,22H/q+1
InChIKey
OCERHOCUUUYAPF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-11bH-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0747 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08198 172.1
[M+Na]+ 333.06392 182.4
[M-H]- 309.06742 175.3
[M+NH4]+ 328.10852 186.1
[M+K]+ 349.03786 169.3
[M+H-H2O]+ 293.07196 164.0
[M+HCOO]- 355.07290 182.9
[M+CH3COO]- 369.08855 181.9
[M+Na-2H]- 331.04937 183.5
[M]+ 310.07415 171.5
[M]- 310.07525 171.5
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.