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 193.6
[M+Na]+ 379.08016 203.3
[M-H]- 355.08366 198.6
[M+NH4]+ 374.12476 205.0
[M+K]+ 395.05410 190.6
[M+H-H2O]+ 339.08820 181.6
[M+HCOO]- 401.08914 212.5
[M+CH3COO]- 415.10479 220.2
[M+Na-2H]- 377.06561 198.5
[M]+ 356.09039 188.2
[M]- 356.09149 188.2
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.