CID 12215085

61453-49-4

Structural Information

Molecular Formula

C₇H₁₀N₂O₃

SMILES

CCOC(=O)C1=C(C=NN1)CO

InChI

InChI=1S/C7H10N2O3/c1-2-12-7(11)6-5(4-10)3-8-9-6/h3,10H,2,4H2,1H3,(H,8,9)

InChIKey

KVCPVHZCXJRNIZ-UHFFFAOYSA-N

Compound name

ethyl 4-(hydroxymethyl)-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 170.06914 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]+	171.07642	135.0
[M+Na]+	193.05836	143.2
[M-H]-	169.06186	133.6
[M+NH4]+	188.10296	153.2
[M+K]+	209.03230	141.4
[M+H-H2O]+	153.06640	128.5
[M+HCOO]-	215.06734	155.2
[M+CH3COO]-	229.08299	172.1
[M+Na-2H]-	191.04381	138.9
[M]+	170.06859	135.4
[M]-	170.06969	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe