CID 130345

Nsp 804

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CC1=C(CCC1=O)NC2=CC=C(C=C2)C3=NNC(=O)CC3
InChI
InChI=1S/C16H17N3O2/c1-10-13(6-8-15(10)20)17-12-4-2-11(3-5-12)14-7-9-16(21)19-18-14/h2-5,17H,6-9H2,1H3,(H,19,21)
InChIKey
IPSXUKGVYYVUEM-UHFFFAOYSA-N
Compound name
3-[4-[(2-methyl-3-oxocyclopenten-1-yl)amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

283.13208 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 165.6
[M+Na]+ 306.12130 172.3
[M-H]- 282.12480 171.5
[M+NH4]+ 301.16590 179.2
[M+K]+ 322.09524 166.7
[M+H-H2O]+ 266.12934 156.3
[M+HCOO]- 328.13028 184.8
[M+CH3COO]- 342.14593 176.0
[M+Na-2H]- 304.10675 166.6
[M]+ 283.13153 160.8
[M]- 283.13263 160.8
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

patents stripe