CID 52644169

35344-93-5

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

COC(=O)C1=C(C=NN1)C=O

InChI

InChI=1S/C6H6N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2-3H,1H3,(H,7,8)

InChIKey

BAJJMGRQZURDLB-UHFFFAOYSA-N

Compound name

methyl 4-formyl-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 154.03784 Da
Monoisotopic Mass: -0.1
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]+	155.04512	128.4
[M+Na]+	177.02706	137.7
[M-H]-	153.03056	128.5
[M+NH4]+	172.07166	147.9
[M+K]+	193.00100	136.5
[M+H-H2O]+	137.03510	121.9
[M+HCOO]-	199.03604	150.6
[M+CH3COO]-	213.05169	170.7
[M+Na-2H]-	175.01251	133.4
[M]+	154.03729	129.6
[M]-	154.03839	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe