CID 391665

Nsc691207

Structural Information

Molecular Formula
C18H14N4O5
SMILES
COC1=CC(=CC(=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N)OC
InChI
InChI=1S/C18H14N4O5/c1-26-12-5-11(6-13(8-12)27-2)21-17(20)16(9-19)14-4-3-10(22(24)25)7-15(14)18(21)23/h3-8H,20H2,1-2H3
InChIKey
AHYHDQBLPQHRNR-UHFFFAOYSA-N
Compound name
3-amino-2-(3,5-dimethoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10368 191.1
[M+Na]+ 389.08562 201.4
[M-H]- 365.08912 195.8
[M+NH4]+ 384.13022 200.2
[M+K]+ 405.05956 192.3
[M+H-H2O]+ 349.09366 179.2
[M+HCOO]- 411.09460 209.6
[M+CH3COO]- 425.11025 224.0
[M+Na-2H]- 387.07107 194.7
[M]+ 366.09585 187.5
[M]- 366.09695 187.5
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.