CID 45051114

853318-37-3

Structural Information

Molecular Formula
C20H12N4O3
SMILES
C1=CC=C2C(=C1)C=CN3C2=C(C=C3C(=O)NC4=CC=CC=C4[N+](=O)[O-])C#N
InChI
InChI=1S/C20H12N4O3/c21-12-14-11-18(20(25)22-16-7-3-4-8-17(16)24(26)27)23-10-9-13-5-1-2-6-15(13)19(14)23/h1-11H,(H,22,25)
InChIKey
AAJRPDQNMFLXGI-UHFFFAOYSA-N
Compound name
1-cyano-N-(2-nitrophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.09094 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09822 186.5
[M+Na]+ 379.08016 200.9
[M+NH4]+ 374.12476 190.7
[M+K]+ 395.05410 193.5
[M-H]- 355.08366 184.9
[M+Na-2H]- 377.06561 190.7
[M]+ 356.09039 187.2
[M]- 356.09149 187.2
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.