CID 131010954

1936136-56-9

Structural Information

Molecular Formula

C₇H₇F₃N₂O₂

SMILES

CN1C(=CC(=N1)C(=O)OC)C(F)(F)F

InChI

InChI=1S/C7H7F3N2O2/c1-12-5(7(8,9)10)3-4(11-12)6(13)14-2/h3H,1-2H3

InChIKey

MMLLZABIWBBTAQ-UHFFFAOYSA-N

Compound name

methyl 1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 208.04596 Da
Monoisotopic Mass: 1.3
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]+	209.053236	137.5
[M+Na]+	231.035178	148.1
[M-H]-	207.038684	135.5
[M+NH4]+	226.079783	155.9
[M+K]+	247.009118	146.8
[M+H-H2O]+	191.043220	128.9
[M+HCOO]-	253.044161	155.7
[M+CH3COO]-	267.059811	184.3
[M+Na-2H]-	229.020626	140.9
[M]+	208.04541142	136.5
[M]-	208.04650858	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe