CID 126999267

1872341-39-3

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂

SMILES

CC1=C(C=NN1C(C)C(C)C)C(=O)O

InChI

InChI=1S/C10H16N2O2/c1-6(2)7(3)12-8(4)9(5-11-12)10(13)14/h5-7H,1-4H3,(H,13,14)

InChIKey

ZANKQPFRINQWLM-UHFFFAOYSA-N

Compound name

5-methyl-1-(3-methylbutan-2-yl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 196.12119 Da
Monoisotopic Mass: 1.8
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]+	197.12847	144.4
[M+Na]+	219.11041	152.2
[M-H]-	195.11391	144.5
[M+NH4]+	214.15501	162.5
[M+K]+	235.08435	151.1
[M+H-H2O]+	179.11845	137.9
[M+HCOO]-	241.11939	162.9
[M+CH3COO]-	255.13504	185.3
[M+Na-2H]-	217.09586	144.2
[M]+	196.12064	145.6
[M]-	196.12174	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe