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: 4
Patents: 204.05104 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.05832	139.4
[M+Na]+	227.04026	148.9
[M-H]-	203.04376	136.2
[M+NH4]+	222.08486	158.1
[M+K]+	243.01420	144.9
[M+H-H2O]+	187.04830	130.9
[M+HCOO]-	249.04924	153.5
[M+CH3COO]-	263.06489	180.5
[M+Na-2H]-	225.02571	143.8
[M]+	204.05049	132.3
[M]-	204.05159	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe