CID 132371522

2155856-40-7

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₃

SMILES

CN1C=C(C(=N1)C(=O)O)CN2CCC(C2)OC

InChI

InChI=1S/C11H17N3O3/c1-13-5-8(10(12-13)11(15)16)6-14-4-3-9(7-14)17-2/h5,9H,3-4,6-7H2,1-2H3,(H,15,16)

InChIKey

BKHFSCAYFUJOGN-UHFFFAOYSA-N

Compound name

4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.127 Da
Monoisotopic Mass: -2.3
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]+	240.134276	154.0
[M+Na]+	262.116218	161.6
[M-H]-	238.119724	155.9
[M+NH4]+	257.160823	170.5
[M+K]+	278.090158	159.9
[M+H-H2O]+	222.124260	146.1
[M+HCOO]-	284.125201	172.4
[M+CH3COO]-	298.140851	189.2
[M+Na-2H]-	260.101666	152.7
[M]+	239.12645142	154.6
[M]-	239.12754858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.