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 168.3
[M+Na]+ 323.11147 174.3
[M-H]- 299.11497 172.0
[M+NH4]+ 318.15607 180.9
[M+K]+ 339.08541 166.4
[M+H-H2O]+ 283.11951 163.2
[M+HCOO]- 345.12045 186.4
[M+CH3COO]- 359.13610 197.6
[M+Na-2H]- 321.09692 173.1
[M]+ 300.12170 165.5
[M]- 300.12280 165.5
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.