CID 3161122

957313-90-5

Structural Information

Molecular Formula

C₈H₇N₃O₃

SMILES

CN1C=C(C=N1)C2=CC(=NO2)C(=O)O

InChI

InChI=1S/C8H7N3O3/c1-11-4-5(3-9-11)7-2-6(8(12)13)10-14-7/h2-4H,1H3,(H,12,13)

InChIKey

UPYDIDCKWXFZJZ-UHFFFAOYSA-N

Compound name

5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 193.04874 Da
Monoisotopic Mass: 0.2
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]+	194.05602	135.7
[M+Na]+	216.03796	146.9
[M-H]-	192.04146	139.5
[M+NH4]+	211.08256	152.8
[M+K]+	232.01190	146.1
[M+H-H2O]+	176.04600	128.4
[M+HCOO]-	238.04694	158.5
[M+CH3COO]-	252.06259	178.2
[M+Na-2H]-	214.02341	140.1
[M]+	193.04819	139.7
[M]-	193.04929	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe