CID 392509

128505-80-6

Structural Information

Molecular Formula
C17H10N4O3
SMILES
CN1C2=CC=CC=C2N3C1=C(C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C17H10N4O3/c1-19-14-4-2-3-5-15(14)20-16(19)13(9-18)11-7-6-10(21(23)24)8-12(11)17(20)22/h2-8H,1H3
InChIKey
JAQFLNOFBUJPLG-UHFFFAOYSA-N
Compound name
5-methyl-9-nitro-11-oxobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.082576 180.9
[M+Na]+ 341.064518 195.0
[M-H]- 317.068024 184.1
[M+NH4]+ 336.109123 194.7
[M+K]+ 357.038458 182.1
[M+H-H2O]+ 301.072560 169.6
[M+HCOO]- 363.073501 199.3
[M+CH3COO]- 377.089151 213.9
[M+Na-2H]- 339.049966 188.0
[M]+ 318.07475142 179.3
[M]- 318.07584858 179.3
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.