CID 393030

Nsc694274

Structural Information

Molecular Formula
C16H13N5O7
SMILES
COC1=CC(=NC(=N1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C(=O)O)N)OC
InChI
InChI=1S/C16H13N5O7/c1-27-10-6-11(28-2)19-16(18-10)20-13(17)12(15(23)24)8-4-3-7(21(25)26)5-9(8)14(20)22/h3-6H,17H2,1-2H3,(H,23,24)
InChIKey
UOVSYAXFRSURSV-UHFFFAOYSA-N
Compound name
3-amino-2-(4,6-dimethoxypyrimidin-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0815 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08878 183.8
[M+Na]+ 410.07072 192.2
[M-H]- 386.07422 187.5
[M+NH4]+ 405.11532 190.0
[M+K]+ 426.04466 184.9
[M+H-H2O]+ 370.07876 177.8
[M+HCOO]- 432.07970 202.7
[M+CH3COO]- 446.09535 216.2
[M+Na-2H]- 408.05617 190.3
[M]+ 387.08095 186.1
[M]- 387.08205 186.1
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.