CID 736912

130651-66-0

Structural Information

Molecular Formula
C17H12N4O3
SMILES
C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N
InChI
InChI=1S/C17H12N4O3/c18-9-15-13-7-6-12(21(23)24)8-14(13)17(22)20(16(15)19)10-11-4-2-1-3-5-11/h1-8H,10,19H2
InChIKey
OUKQGSXPGFXTLO-UHFFFAOYSA-N
Compound name
3-amino-2-benzyl-7-nitro-1-oxoisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

320.09094 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09822 182.0
[M+Na]+ 343.08016 191.9
[M-H]- 319.08366 186.2
[M+NH4]+ 338.12476 192.6
[M+K]+ 359.05410 181.1
[M+H-H2O]+ 303.08820 170.3
[M+HCOO]- 365.08914 200.7
[M+CH3COO]- 379.10479 215.1
[M+Na-2H]- 341.06561 186.7
[M]+ 320.09039 175.1
[M]- 320.09149 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.