CID 11435269

6-methyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

Structural Information

Molecular Formula
C6H5F3N2O
SMILES
CC1=NNC(=O)C(=C1)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O/c1-3-2-4(6(7,8)9)5(12)11-10-3/h2H,1H3,(H,11,12)
InChIKey
ZLPLEWTVXFKICX-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

178.0354 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.042676 130.4
[M+Na]+ 201.024618 141.6
[M-H]- 177.028124 127.0
[M+NH4]+ 196.069223 147.7
[M+K]+ 216.998558 138.1
[M+H-H2O]+ 161.032660 121.9
[M+HCOO]- 223.033601 147.4
[M+CH3COO]- 237.049251 176.4
[M+Na-2H]- 199.010066 137.2
[M]+ 178.03485142 125.8
[M]- 178.03594858 125.8
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