CID 820565

26308-42-9

Structural Information

Molecular Formula

C₇H₁₀N₂O₂

SMILES

CCC1=NN(C(=C1)C(=O)O)C

InChI

InChI=1S/C7H10N2O2/c1-3-5-4-6(7(10)11)9(2)8-5/h4H,3H2,1-2H3,(H,10,11)

InChIKey

AYPCLZDGADHRDL-UHFFFAOYSA-N

Compound name

3-ethyl-1-methylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 182
Patents: 154.07423 Da
Monoisotopic Mass: 0.9
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]+	155.081506	130.7
[M+Na]+	177.063448	140.3
[M-H]-	153.066954	131.0
[M+NH4]+	172.108053	150.6
[M+K]+	193.037388	138.9
[M+H-H2O]+	137.071490	124.5
[M+HCOO]-	199.072431	152.2
[M+CH3COO]-	213.088081	174.4
[M+Na-2H]-	175.048896	134.4
[M]+	154.07368142	132.0
[M]-	154.07477858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe