CID 11644126

Ec 619-510-5

Structural Information

Molecular Formula

C₈H₁₀F₂N₂O₂

SMILES

CCOC(=O)C1=CN(N=C1C(F)F)C

InChI

InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3

InChIKey

MRQQMVMIANXDKC-UHFFFAOYSA-N

Compound name

ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 429
Patents: 204.07103 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]+	205.07831	139.3
[M+Na]+	227.06025	148.7
[M-H]-	203.06375	138.2
[M+NH4]+	222.10485	157.8
[M+K]+	243.03419	147.6
[M+H-H2O]+	187.06829	130.8
[M+HCOO]-	249.06923	158.9
[M+CH3COO]-	263.08488	185.7
[M+Na-2H]-	225.04570	140.7
[M]+	204.07048	139.9
[M]-	204.07158	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe