CID 429881

58046-49-4

Structural Information

Molecular Formula

C₈H₁₃N₃O₃

SMILES

CCOC(=O)C1=C(N(N=C1)CCO)N

InChI

InChI=1S/C8H13N3O3/c1-2-14-8(13)6-5-10-11(3-4-12)7(6)9/h5,12H,2-4,9H2,1H3

InChIKey

PTHDVPPLPCACPF-UHFFFAOYSA-N

Compound name

ethyl 5-amino-1-(2-hydroxyethyl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 199.09569 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]+	200.10297	142.6
[M+Na]+	222.08491	150.7
[M-H]-	198.08841	142.2
[M+NH4]+	217.12951	160.0
[M+K]+	238.05885	149.2
[M+H-H2O]+	182.09295	135.4
[M+HCOO]-	244.09389	164.4
[M+CH3COO]-	258.10954	183.2
[M+Na-2H]-	220.07036	145.2
[M]+	199.09514	143.8
[M]-	199.09624	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe