CID 16726262

151733-96-9

Structural Information

Molecular Formula

C₇H₈F₂N₂O₂

SMILES

CCOC(=O)C1=C(NN=C1)C(F)F

InChI

InChI=1S/C7H8F2N2O2/c1-2-13-7(12)4-3-10-11-5(4)6(8)9/h3,6H,2H2,1H3,(H,10,11)

InChIKey

XTHPZTBDQIWSFA-UHFFFAOYSA-N

Compound name

ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 222
Patents: 190.05539 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]+	191.06267	135.9
[M+Na]+	213.04461	144.4
[M-H]-	189.04811	133.2
[M+NH4]+	208.08921	153.9
[M+K]+	229.01855	142.7
[M+H-H2O]+	173.05265	127.4
[M+HCOO]-	235.05359	154.3
[M+CH3COO]-	249.06924	178.9
[M+Na-2H]-	211.03006	138.0
[M]+	190.05484	133.8
[M]-	190.05594	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe