CID 749095

1-(3,4-dihydroquinolin-1(2h)-yl)-2-(5-methyl-3-nitro-1h-pyrazol-1-yl)ethanone

Structural Information

Molecular Formula
C15H16N4O3
SMILES
CC1=CC(=NN1CC(=O)N2CCCC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H16N4O3/c1-11-9-14(19(21)22)16-18(11)10-15(20)17-8-4-6-12-5-2-3-7-13(12)17/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKey
VHJZBFUFPQCVKN-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

300.12225 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12953 166.2
[M+Na]+ 323.11147 179.0
[M+NH4]+ 318.15607 172.7
[M+K]+ 339.08541 177.6
[M-H]- 299.11497 169.2
[M+Na-2H]- 321.09692 171.3
[M]+ 300.12170 168.5
[M]- 300.12280 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.