CID 11724680

6-(4-benzylamino-3-nitrophenyl)-5-methyl-4,5-dihydro-2h-pyridazin-3-one

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC1CC(=O)NN=C1C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O3/c1-12-9-17(23)20-21-18(12)14-7-8-15(16(10-14)22(24)25)19-11-13-5-3-2-4-6-13/h2-8,10,12,19H,9,11H2,1H3,(H,20,23)
InChIKey
YFJQPSKUCIGNDT-UHFFFAOYSA-N
Compound name
3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

338.13788 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 177.8
[M+Na]+ 361.12710 182.2
[M-H]- 337.13060 183.3
[M+NH4]+ 356.17170 186.0
[M+K]+ 377.10104 172.2
[M+H-H2O]+ 321.13514 171.4
[M+HCOO]- 383.13608 197.3
[M+CH3COO]- 397.15173 205.7
[M+Na-2H]- 359.11255 183.4
[M]+ 338.13733 172.1
[M]- 338.13843 172.1
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

patents stripe