CID 57367068

1204221-98-6

Structural Information

Molecular Formula
C8H7F3N2O
SMILES
C1CC2=C(CC1=O)C(=NN2)C(F)(F)F
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)7-5-3-4(14)1-2-6(5)12-13-7/h1-3H2,(H,12,13)
InChIKey
AVBAYOAVSLNNSQ-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-1,4,6,7-tetrahydroindazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

204.05104 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.058316 139.4
[M+Na]+ 227.040258 148.9
[M-H]- 203.043764 136.2
[M+NH4]+ 222.084863 158.1
[M+K]+ 243.014198 144.9
[M+H-H2O]+ 187.048300 130.9
[M+HCOO]- 249.049241 153.5
[M+CH3COO]- 263.064891 180.5
[M+Na-2H]- 225.025706 143.8
[M]+ 204.05049142 132.3
[M]- 204.05158858 132.3
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