CID 2802146

130651-64-8

Structural Information

Molecular Formula
C11H8N4O3
SMILES
CN1C(=C(C2=C(C1=O)C=C(C=C2)[N+](=O)[O-])C#N)N
InChI
InChI=1S/C11H8N4O3/c1-14-10(13)9(5-12)7-3-2-6(15(17)18)4-8(7)11(14)16/h2-4H,13H2,1H3
InChIKey
HACOMJRQRUDLMI-UHFFFAOYSA-N
Compound name
3-amino-2-methyl-7-nitro-1-oxoisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.05965 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06693 157.0
[M+Na]+ 267.04887 168.4
[M-H]- 243.05237 159.7
[M+NH4]+ 262.09347 171.3
[M+K]+ 283.02281 160.3
[M+H-H2O]+ 227.05691 147.6
[M+HCOO]- 289.05785 176.9
[M+CH3COO]- 303.07350 202.4
[M+Na-2H]- 265.03432 163.0
[M]+ 244.05910 151.0
[M]- 244.06020 151.0
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.