CID 3021599

90060-90-5

Structural Information

Molecular Formula
C13H13F3N2O2
SMILES
CC1=NNC(=O)CC1C(C2=CC(=CC=C2)C(F)(F)F)O
InChI
InChI=1S/C13H13F3N2O2/c1-7-10(6-11(19)18-17-7)12(20)8-3-2-4-9(5-8)13(14,15)16/h2-5,10,12,20H,6H2,1H3,(H,18,19)
InChIKey
BWTSQXNCNWWZCO-UHFFFAOYSA-N
Compound name
4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09293 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10021 162.7
[M+Na]+ 309.08215 170.2
[M-H]- 285.08565 160.2
[M+NH4]+ 304.12675 174.3
[M+K]+ 325.05609 164.9
[M+H-H2O]+ 269.09019 152.4
[M+HCOO]- 331.09113 173.6
[M+CH3COO]- 345.10678 195.6
[M+Na-2H]- 307.06760 164.1
[M]+ 286.09238 154.6
[M]- 286.09348 154.6
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

No patent data available for this compound.