CID 16227249

70598-03-7

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12)6(2)10(3)9-5/h4H2,1-3H3,(H,11,12)

InChIKey

CHXWPRZFNRRXAA-UHFFFAOYSA-N

Compound name

2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 168.08987 Da
Monoisotopic Mass: 0.5
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]+	169.09715	136.4
[M+Na]+	191.07909	147.4
[M+NH4]+	186.12369	142.9
[M+K]+	207.05303	145.0
[M-H]-	167.08259	135.3
[M+Na-2H]-	189.06454	139.8
[M]+	168.08932	137.3
[M]-	168.09042	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe