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]+ 319.08258 180.9
[M+Na]+ 341.06452 195.0
[M-H]- 317.06802 184.1
[M+NH4]+ 336.10912 194.7
[M+K]+ 357.03846 182.1
[M+H-H2O]+ 301.07256 169.6
[M+HCOO]- 363.07350 199.3
[M+CH3COO]- 377.08915 213.9
[M+Na-2H]- 339.04997 188.0
[M]+ 318.07475 179.3
[M]- 318.07585 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.