CID 156068145

1-cyclopropyl-3-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CCC1=NN(C=C1C(=O)O)C2CC2

InChI

InChI=1S/C9H12N2O2/c1-2-8-7(9(12)13)5-11(10-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,12,13)

InChIKey

UPVVIKXCJGABTH-UHFFFAOYSA-N

Compound name

1-cyclopropyl-3-ethylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 180.08987 Da
Monoisotopic Mass: 1.0
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]+	181.097146	141.9
[M+Na]+	203.079088	152.5
[M-H]-	179.082594	146.0
[M+NH4]+	198.123693	155.8
[M+K]+	219.053028	148.5
[M+H-H2O]+	163.087130	134.8
[M+HCOO]-	225.088071	163.0
[M+CH3COO]-	239.103721	182.3
[M+Na-2H]-	201.064536	144.7
[M]+	180.08932142	145.0
[M]-	180.09041858	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe