CID 72167

Trazium esilate

Structural Information

Molecular Formula
C17H13ClN3O
SMILES
C1=CC=C2C(=C1)C=C[N+]3=C2C(N=CN3)(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/h1-11,22H,(H,19,20)/q+1
InChIKey
BHGKFSWHUYVRRH-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

54
Patents

310.0747 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08198 171.7
[M+Na]+ 333.06392 181.7
[M-H]- 309.06742 173.7
[M+NH4]+ 328.10852 185.1
[M+K]+ 349.03786 167.7
[M+H-H2O]+ 293.07196 164.1
[M+HCOO]- 355.07290 181.1
[M+CH3COO]- 369.08855 180.9
[M+Na-2H]- 331.04937 182.8
[M]+ 310.07415 169.5
[M]- 310.07525 169.5
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

patents stripe