CID 1268293

299405-26-8

Structural Information

Molecular Formula

C₇H₆BrF₃N₂O₂

SMILES

CC1=C(C(=NN1CC(=O)O)C(F)(F)F)Br

InChI

InChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)

InChIKey

DHXFUPHNMRHCSK-UHFFFAOYSA-N

Compound name

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 15
Patents: 285.95648 Da
Monoisotopic Mass: 1.9
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]+	286.96376	151.8
[M+Na]+	308.94570	165.7
[M-H]-	284.94920	151.6
[M+NH4]+	303.99030	170.3
[M+K]+	324.91964	154.2
[M+H-H2O]+	268.95374	149.4
[M+HCOO]-	330.95468	166.4
[M+CH3COO]-	344.97033	193.3
[M+Na-2H]-	306.93115	154.9
[M]+	285.95593	167.8
[M]-	285.95703	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe