CID 2303622

130651-65-9

Structural Information

Molecular Formula
C16H10N4O3
SMILES
C1=CC=C(C=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N
InChI
InChI=1S/C16H10N4O3/c17-9-14-12-7-6-11(20(22)23)8-13(12)16(21)19(15(14)18)10-4-2-1-3-5-10/h1-8H,18H2
InChIKey
AERZRUQHHWAPSI-UHFFFAOYSA-N
Compound name
3-amino-7-nitro-1-oxo-2-phenylisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

306.0753 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08258 177.9
[M+Na]+ 329.06452 188.3
[M-H]- 305.06802 182.3
[M+NH4]+ 324.10912 189.0
[M+K]+ 345.03846 177.6
[M+H-H2O]+ 289.07256 166.5
[M+HCOO]- 351.07350 197.0
[M+CH3COO]- 365.08915 212.4
[M+Na-2H]- 327.04997 183.2
[M]+ 306.07475 170.8
[M]- 306.07585 170.8
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.