CID 392503

Nsc693020

Structural Information

Molecular Formula
C16H12N6O5
SMILES
COC1=CC(=NC(=N1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N)OC
InChI
InChI=1S/C16H12N6O5/c1-26-12-6-13(27-2)20-16(19-12)21-14(18)11(7-17)9-4-3-8(22(24)25)5-10(9)15(21)23/h3-6H,18H2,1-2H3
InChIKey
WVODFXFFMSUIFX-UHFFFAOYSA-N
Compound name
3-amino-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.0869 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09418 186.8
[M+Na]+ 391.07612 196.9
[M-H]- 367.07962 188.8
[M+NH4]+ 386.12072 193.0
[M+K]+ 407.05006 188.3
[M+H-H2O]+ 351.08416 173.4
[M+HCOO]- 413.08510 203.2
[M+CH3COO]- 427.10075 223.7
[M+Na-2H]- 389.06157 192.1
[M]+ 368.08635 183.0
[M]- 368.08745 183.0
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.