CID 58356341

1198437-24-9

Structural Information

Molecular Formula

C₇H₉FN₂O₂

SMILES

CC(C)N1C(=C(C=N1)F)C(=O)O

InChI

InChI=1S/C7H9FN2O2/c1-4(2)10-6(7(11)12)5(8)3-9-10/h3-4H,1-2H3,(H,11,12)

InChIKey

JQISSORYGWTWPH-UHFFFAOYSA-N

Compound name

4-fluoro-2-propan-2-ylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 172.0648 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]+	173.07208	132.9
[M+Na]+	195.05402	142.3
[M-H]-	171.05752	132.0
[M+NH4]+	190.09862	152.0
[M+K]+	211.02796	141.0
[M+H-H2O]+	155.06206	125.8
[M+HCOO]-	217.06300	152.4
[M+CH3COO]-	231.07865	178.0
[M+Na-2H]-	193.03947	135.0
[M]+	172.06425	132.5
[M]-	172.06535	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe