CID 19616647

3-(difluoromethyl)-4,5,6,7-tetrahydro-1h-indazole

Structural Information

Molecular Formula

C₈H₁₀F₂N₂

SMILES

C1CCC2=C(C1)C(=NN2)C(F)F

InChI

InChI=1S/C8H10F2N2/c9-8(10)7-5-3-1-2-4-6(5)11-12-7/h8H,1-4H2,(H,11,12)

InChIKey

OGUSNGSCFPPYNE-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 172.0812 Da
Monoisotopic Mass: 2.1
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]+	173.088476	133.8
[M+Na]+	195.070418	141.3
[M-H]-	171.073924	131.3
[M+NH4]+	190.115023	153.5
[M+K]+	211.044358	138.0
[M+H-H2O]+	155.078460	125.3
[M+HCOO]-	217.079401	149.2
[M+CH3COO]-	231.095051	145.3
[M+Na-2H]-	193.055866	137.5
[M]+	172.08065142	126.7
[M]-	172.08174858	126.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe