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

32
Patents

338.13788 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.145156 177.8
[M+Na]+ 361.127098 182.2
[M-H]- 337.130604 183.3
[M+NH4]+ 356.171703 186.0
[M+K]+ 377.101038 172.2
[M+H-H2O]+ 321.135140 171.4
[M+HCOO]- 383.136081 197.3
[M+CH3COO]- 397.151731 205.7
[M+Na-2H]- 359.112546 183.4
[M]+ 338.13733142 172.1
[M]- 338.13842858 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