CID 587797

139755-99-0

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CCCC1=NN(C(=C1)C(=O)O)C

InChI

InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)

InChIKey

KOABFSONXOOIIH-UHFFFAOYSA-N

Compound name

1-methyl-3-propylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 134
Patents: 168.08987 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]+	169.097146	135.3
[M+Na]+	191.079088	144.5
[M-H]-	167.082594	135.5
[M+NH4]+	186.123693	154.7
[M+K]+	207.053028	142.9
[M+H-H2O]+	151.087130	128.9
[M+HCOO]-	213.088071	156.5
[M+CH3COO]-	227.103721	177.4
[M+Na-2H]-	189.064536	138.5
[M]+	168.08932142	137.0
[M]-	168.09041858	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe