CID 749095

352024-58-9

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]+ 301.129526 168.3
[M+Na]+ 323.111468 174.3
[M-H]- 299.114974 172.0
[M+NH4]+ 318.156073 180.9
[M+K]+ 339.085408 166.4
[M+H-H2O]+ 283.119510 163.2
[M+HCOO]- 345.120451 186.4
[M+CH3COO]- 359.136101 197.6
[M+Na-2H]- 321.096916 173.1
[M]+ 300.12170142 165.5
[M]- 300.12279858 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.