CID 7017503

1-(1,3-dimethyl-1h-pyrazol-5-yl)ethan-1-one

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CC1=NN(C(=C1)C(=O)C)C

InChI

InChI=1S/C7H10N2O/c1-5-4-7(6(2)10)9(3)8-5/h4H,1-3H3

InChIKey

GQDPHXPGTIMNQR-UHFFFAOYSA-N

Compound name

1-(2,5-dimethylpyrazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 138.07932 Da
Monoisotopic Mass: 0.7
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]+	139.086596	126.6
[M+Na]+	161.068538	136.7
[M-H]-	137.072044	128.3
[M+NH4]+	156.113143	148.0
[M+K]+	177.042478	135.8
[M+H-H2O]+	121.076580	120.3
[M+HCOO]-	183.077521	149.4
[M+CH3COO]-	197.093171	175.0
[M+Na-2H]-	159.053986	130.9
[M]+	138.07877142	128.4
[M]-	138.07986858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe