CID 69159134

2167972-13-4

Structural Information

Molecular Formula

C₈H₇F₃N₂O₂

SMILES

C1CC1N2C=C(C(=N2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C8H7F3N2O2/c9-8(10,11)6-5(7(14)15)3-13(12-6)4-1-2-4/h3-4H,1-2H2,(H,14,15)

InChIKey

OORDINJLCFLWOK-UHFFFAOYSA-N

Compound name

1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 220.04596 Da
Monoisotopic Mass: 1.1
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]+	221.05324	140.6
[M+Na]+	243.03518	151.8
[M-H]-	219.03868	141.0
[M+NH4]+	238.07978	152.8
[M+K]+	259.00912	147.2
[M+H-H2O]+	203.04322	131.5
[M+HCOO]-	265.04416	157.4
[M+CH3COO]-	279.05981	187.0
[M+Na-2H]-	241.02063	143.4
[M]+	220.04541	139.4
[M]-	220.04651	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe