CID 54577408

Dtxsid001035862

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃O₄

SMILES

COC(=O)C1(CC(=NN1C2=C(C=CC=N2)Cl)CO)O

InChI

InChI=1S/C11H12ClN3O4/c1-19-10(17)11(18)5-7(6-16)14-15(11)9-8(12)3-2-4-13-9/h2-4,16,18H,5-6H2,1H3

InChIKey

BDGQITLQPABXNZ-UHFFFAOYSA-N

Compound name

methyl 2-(3-chloro-2-pyridinyl)-3-hydroxy-5-(hydroxymethyl)-4H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 285.05164 Da
Monoisotopic Mass: 0.3
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]+	286.058916	157.4
[M+Na]+	308.040858	167.3
[M-H]-	284.044364	158.4
[M+NH4]+	303.085463	172.5
[M+K]+	324.014798	163.3
[M+H-H2O]+	268.048900	150.4
[M+HCOO]-	330.049841	170.6
[M+CH3COO]-	344.065491	191.0
[M+Na-2H]-	306.026306	160.4
[M]+	285.05109142	160.3
[M]-	285.05218858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe