CID 841314

3,5-dimethylpyrazole-1-carboxylate

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

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

InChI

InChI=1S/C6H8N2O2/c1-4-3-5(2)8(7-4)6(9)10/h3H,1-2H3,(H,9,10)

InChIKey

WMXDHTDKVGBIBO-UHFFFAOYSA-N

Compound name

3,5-dimethylpyrazole-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 140.05858 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]+	141.065856	126.3
[M+Na]+	163.047798	136.4
[M-H]-	139.051304	126.8
[M+NH4]+	158.092403	146.9
[M+K]+	179.021738	135.3
[M+H-H2O]+	123.055840	120.3
[M+HCOO]-	185.056781	148.1
[M+CH3COO]-	199.072431	170.7
[M+Na-2H]-	161.033246	130.6
[M]+	140.05803142	127.2
[M]-	140.05912858	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe