CID 1482039

142818-02-8

Structural Information

Molecular Formula

C₉H₁₁F₃N₂O₂

SMILES

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

InChI

InChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)

InChIKey

LBPZUNLSYYEDFB-UHFFFAOYSA-N

Compound name

1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 236.07726 Da
Monoisotopic Mass: 1.6
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]+	237.08454	147.4
[M+Na]+	259.06648	157.1
[M-H]-	235.06998	144.1
[M+NH4]+	254.11108	164.1
[M+K]+	275.04042	154.9
[M+H-H2O]+	219.07452	139.5
[M+HCOO]-	281.07546	161.9
[M+CH3COO]-	295.09111	188.2
[M+Na-2H]-	257.05193	150.3
[M]+	236.07671	144.6
[M]-	236.07781	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe