CID 433773

2-(2,4-bis(hydroxy(oxido)amino)phenyl)-2lambda(5)-isoquinoline

Structural Information

Molecular Formula
C15H10N3O4
SMILES
C1=CC=C2C=[N+](C=CC2=C1)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H10N3O4/c19-17(20)13-5-6-14(15(9-13)18(21)22)16-8-7-11-3-1-2-4-12(11)10-16/h1-10H/q+1
InChIKey
VOBRDRJWLHTGSG-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenyl)isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06714 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07442 169.3
[M+Na]+ 319.05636 174.3
[M-H]- 295.05986 175.5
[M+NH4]+ 314.10096 180.5
[M+K]+ 335.03030 157.2
[M+H-H2O]+ 279.06440 171.0
[M+HCOO]- 341.06534 191.2
[M+CH3COO]- 355.08099 187.9
[M+Na-2H]- 317.04181 181.3
[M]+ 296.06659 164.7
[M]- 296.06769 164.7
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.